3D structure for 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE (DB04623)

5459358
  -OEChem-10051720383D

85 90  0     1  0  0  0  0  0999 V2000
   -4.9330   -0.6458    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.1631    2.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.3135   -1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8733   -1.5164   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -1.0307   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.1151    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944   -3.4428   -0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -1.2993   -0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7476    0.6691    0.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    0.2427   -0.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546    1.1689    0.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5959    0.5462    1.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7120    1.5333    0.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3309   -1.4285    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2344    0.1652    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    2.1248   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861    2.3466   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087   -0.4366    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.9692    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -2.8427    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -0.4125   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.4183   -0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9278    2.8074   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582   -0.5864   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144    3.2396   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    1.0861    0.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9121   -3.3273    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    3.6998   -2.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    3.9140   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    2.4728   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -3.9935   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -3.1092    1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.3189    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530   -4.4418   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -3.5576    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -0.2830    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -4.2237    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    4.1689    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    3.2513   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    4.9512    1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    4.0336    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    4.8836    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -1.6444    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5225   -2.4304   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -4.1992   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072   -5.2564   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    1.7895    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    0.2666    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325    2.1539    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.6997   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -0.9467    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.7866   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -3.5355    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -2.8995    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.2580   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995    0.9642    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    1.0977   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    2.6676   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7832    3.4157   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.2079    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    4.2410   -2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107    4.6166   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    3.0252   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.3770   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    1.2110   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    0.0234   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -4.1750   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -2.5995    2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -4.9607   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -3.3875    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721   -4.5714    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    4.2285    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    2.5946   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    5.6124    2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042    3.9810   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    5.4926    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -0.8716    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -2.3200    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801   -1.7614   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071   -2.8865    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286   -4.6788   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946   -3.5398   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -5.9182   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023   -4.7941   -2.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4257   -5.8589   -3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  1  0  0  0  0
  3 65  1  0  0  0  0
  4 24  2  0  0  0  0
  5 36  1  0  0  0  0
  5 43  1  0  0  0  0
  6 36  2  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 52  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 56  1  0  0  0  0
 10 26  1  0  0  0  0
 10 36  1  0  0  0  0
 10 66  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 48  1  0  0  0  0
 13 17  1  0  0  0  0
 13 49  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 25  2  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 27  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  1  0  0  0  0
 22 57  1  0  0  0  0
 23 28  1  0  0  0  0
 23 58  1  0  0  0  0
 25 29  1  0  0  0  0
 25 59  1  0  0  0  0
 26 30  1  0  0  0  0
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 35 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 40  1  0  0  0  0
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 39 41  2  0  0  0  0
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 41 42  1  0  0  0  0
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 43 77  1  0  0  0  0
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 45 46  1  0  0  0  0
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 46 84  1  0  0  0  0
 46 85  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04623

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOCCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@]1(CC2=CC=CC=C2)NC=C([C@@H]2[C@@H]3OC(=O)N[C@@H]3C3=CC=CC=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1

> <INCHI_KEY>
CGBRFCVAMLJVEA-ZGURCIGKSA-N

> <FORMULA>
C36H39N3O7

> <MOLECULAR_WEIGHT>
625.7108

> <EXACT_MASS>
625.278800617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.047338101930295e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
66.64008692243978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-2H,3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.456159733999997

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.911525594423003

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.161413074398366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0205431295637624

> <JCHEM_POLAR_SURFACE_AREA>
135.22

> <JCHEM_REFRACTIVITY>
170.55010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 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 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE (DB04623)

Structure for 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE (DB04623)