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PDBeChem : Molecule Descriptors
Molecule : QDV
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
DCMGBSFQWSUWCW-LITSAYRRSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C(C(NC(OC(C)(C)C)=O)Cc1cnc2ccccc12)SC(C(=O)NCCc3cccnc3)Cc4ccccc4 |
4 |
SMILES
|
CACTVS |
3.385 |
CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCc4cccnc4 |
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