3D structure for (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE (DB04708)

5459370
  -OEChem-10051720403D

87 92  0     1  0  0  0  0  0999 V2000
    2.0636    0.8526    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    0.1449   -2.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -3.8773   -0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -0.4686    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -1.2173    1.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6582    0.7533    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.3015   -1.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.9313   -0.6048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -4.4959    1.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.6557   -1.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4791    2.0084   -0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0463   -0.8307   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -1.1470   -0.0793 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7135    1.2621   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    1.2101   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    1.0595   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    1.3110    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    0.1838    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    3.2914    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    1.8682   -2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -0.1862   -1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4131   -2.3126    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -1.3465   -0.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2435    2.5344    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    0.4670    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    3.9855    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -2.6017   -1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    2.8225    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    1.7960    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -3.6214    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    3.6877    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    4.9257   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -3.8612   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.9034    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    4.3302    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    5.5683   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    5.2705   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -4.2278   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -4.6590   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990   -0.3881    1.3171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8239    1.0167    1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2099   -0.5532    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -5.3924   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -5.8236    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7281    1.7285    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -6.1901    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    0.7489   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -1.4752   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -1.0277    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -1.3500   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    0.7501    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    1.5495   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    2.7182   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    3.0762    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    3.9808    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    2.0363   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -0.5711   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -2.1087    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -2.4533    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.6140    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    3.3374   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -0.3172    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -2.4510   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -2.7641   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    3.8527    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    2.0393    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.6510   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.4682   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    2.9623    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    5.1701   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -4.2696    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -5.4132    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791    4.0997    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    6.3009   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    5.7709   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -3.6163   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -4.3826    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -1.1502    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    1.0192    2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    1.4940    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -0.8989    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2780   -1.2277   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    2.1092    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2715    2.5615    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -5.6779   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -6.4443    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -7.0967    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 21  1  0  0  0  0
  2 68  1  0  0  0  0
  3 30  2  0  0  0  0
  4 34  1  0  0  0  0
  4 40  1  0  0  0  0
  5 34  2  0  0  0  0
  6 42  1  0  0  0  0
  6 45  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 53  1  0  0  0  0
  8 23  1  0  0  0  0
  8 34  1  0  0  0  0
  8 67  1  0  0  0  0
  9 30  1  0  0  0  0
  9 71  1  0  0  0  0
  9 72  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 47  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 13 50  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 24  2  0  0  0  0
 16 21  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 22 30  1  0  0  0  0
 22 58  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 29  1  0  0  0  0
 25 62  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  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
 31 35  1  0  0  0  0
 31 69  1  0  0  0  0
 32 36  2  0  0  0  0
 32 70  1  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 37  2  0  0  0  0
 35 73  1  0  0  0  0
 36 37  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 43  1  0  0  0  0
 38 76  1  0  0  0  0
 39 44  2  0  0  0  0
 39 77  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 78  1  0  0  0  0
 41 45  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 42 81  1  0  0  0  0
 42 82  1  0  0  0  0
 43 46  2  0  0  0  0
 43 85  1  0  0  0  0
 44 46  1  0  0  0  0
 44 86  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 46 87  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](CC3=CC=CC=C3)NC(=O)O[C@H]3CCOC3)(CC3=CC=CC=C3)C2=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1

> <INCHI_KEY>
SYNSHNDQFWMLJW-YZGRCXSVSA-N

> <FORMULA>
C37H41N3O6

> <MOLECULAR_WEIGHT>
623.7379

> <EXACT_MASS>
623.299536059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4015804975132105e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
67.07051143612647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
4.029884960666665

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.568085961651663

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.936653003387688

> <JCHEM_PKA_STRONGEST_BASIC>
-1.499047997463916

> <JCHEM_POLAR_SURFACE_AREA>
139.98000000000002

> <JCHEM_REFRACTIVITY>
173.74169999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE (DB04708)

Structure for (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE (DB04708)