3D structure for (3S)-Tetrahydro-3-furanyl {(2S,3S)-4-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate (DB01824)

49866494
  -OEChem-11061916393D

89 94  0     1  0  0  0  0  0999 V2000
   -4.7434    0.4585    1.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    1.0471   -1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -1.1337    2.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    1.9445    3.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939   -1.0361    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -1.0224   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -0.0867    1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    1.3479    2.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -1.6001    0.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255   -0.3147    4.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.8517    0.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1409    1.5223    0.7916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5110    1.4063   -0.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9132    1.5435    1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    1.1362   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296    1.5280    0.9310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3304    0.5827    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.5473   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    2.9790    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839    1.4354    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853    0.5733   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -0.8876    0.8678 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9875   -1.8644    0.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4178   -0.1618   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    3.1304   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419   -0.1059   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -3.3472    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -0.8602   -3.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746   -0.8327   -3.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895    0.8220    3.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8121    3.0407   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632    3.3606   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -3.7841   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    3.1814   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    3.5012   -3.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.2029   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    3.4117   -2.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -3.6857    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -4.2868   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -0.6233   -0.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0555   -4.0900    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574   -4.6911   -1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    0.8776    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -1.0971    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -4.5927   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    1.0775    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -0.2343    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    2.3908   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.6154    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    1.0954    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    2.4985    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    2.0159    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    0.6249   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.8773    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    3.3714    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    3.6259    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2611    2.4175   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8345    0.9729    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -1.1059    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -1.6988   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.2616   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259   -0.0775   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -3.5670    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -3.9778    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.4366   -3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -1.3799   -3.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229    1.1111    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -0.9318    2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.7199    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    2.8735    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    3.4570   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    3.1179   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    3.6860   -3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.6196    4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -1.0980    3.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    1.5917    4.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    3.5236   -3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -3.3039    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -4.3658   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6614   -1.0164   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -4.0135    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -5.0814   -2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    1.2210   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    1.4257   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -1.1722    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400   -2.0518    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -4.9064   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225    1.1491    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0286    1.9710    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 68  1  0  0  0  0
  4 30  1  0  0  0  0
  4 76  1  0  0  0  0
  5 36  1  0  0  0  0
  5 40  1  0  0  0  0
  6 36  2  0  0  0  0
  7 44  1  0  0  0  0
  7 46  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 52  1  0  0  0  0
  9 23  1  0  0  0  0
  9 36  1  0  0  0  0
  9 69  1  0  0  0  0
 10 30  1  0  0  0  0
 10 74  1  0  0  0  0
 10 75  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 47  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 16 20  1  0  0  0  0
 16 51  1  0  0  0  0
 17 22  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 23 27  1  0  0  0  0
 23 60  1  0  0  0  0
 24 28  1  0  0  0  0
 24 61  1  0  0  0  0
 25 31  2  0  0  0  0
 25 32  1  0  0  0  0
 26 29  1  0  0  0  0
 26 62  1  0  0  0  0
 27 33  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  2  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 34  1  0  0  0  0
 31 70  1  0  0  0  0
 32 35  2  0  0  0  0
 32 71  1  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 34 37  2  0  0  0  0
 34 72  1  0  0  0  0
 35 37  1  0  0  0  0
 35 73  1  0  0  0  0
 37 77  1  0  0  0  0
 38 41  1  0  0  0  0
 38 78  1  0  0  0  0
 39 42  2  0  0  0  0
 39 79  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 80  1  0  0  0  0
 41 45  2  0  0  0  0
 41 81  1  0  0  0  0
 42 45  1  0  0  0  0
 42 82  1  0  0  0  0
 43 46  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 45 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BYWKHOXUUACYRY-RJAVELRTSA-N/SDF?record_type=3d

> <SMILES>
[H]N([H])[C@@]([H])(O)O[C@]1([H])CC2=CC=CC=C2[C@]1([H])[C@]1([H])CN([H])[C@@](CC2=CC=CC=C2)(CC([H])(O)C([H])(CC2=CC=CC=C2)N([H])C(=O)O[C@@]2([H])CCOC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1

> <INCHI_KEY>
BYWKHOXUUACYRY-RJAVELRTSA-N

> <FORMULA>
C36H43N3O7

> <MOLECULAR_WEIGHT>
629.7425

> <EXACT_MASS>
629.310100745

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.90010363144118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-oxolan-3-yl N-{4-[(2S,4R)-4-[(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
3.9172196859999993

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.922895523179603

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.40342202098815

> <JCHEM_PKA_STRONGEST_BASIC>
7.7812240008842215

> <JCHEM_POLAR_SURFACE_AREA>
152.37000000000003

> <JCHEM_REFRACTIVITY>
171.92279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (3S)-Tetrahydro-3-furanyl {(2S,3S)-4-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate (DB01824)

Structure for (3S)-Tetrahydro-3-furanyl {(2S,3S)-4-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate (DB01824)