77F/PRD_000953
N-[(2S,3R)-4-{(CYCLOHEXYLMETHYL)[(4-METHOXYPHENYL)SULFONYL]AMINO}-3-HYDROXY-1-PHENYLBUTAN-2-YL]-3-HYDROXYBENZAMIDE
| Created: | 2011-06-06 |
| Last modified: | 2011-06-06 |
77F/PRD_000953 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 3SAA.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 78 |
| Chiral Atom Count | 2 |
| Bond Count | 81 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | N-[(2S,3R)-4-{(CYCLOHEXYLMETHYL)[(4-METHOXYPHENYL)SULFONYL]AMINO}-3-HYDROXY-1-PHENYLBUTAN-2-YL]-3-HYDROXYBENZAMIDE |
| Systematic Name (OpenEye OEToolkits) | N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonyl-amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide |
| Formula | C31 H38 N2 O6 S |
| Molecular Weight | 566.708 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(S(=O)(=O)c3ccc(OC)cc3)CC4CCCCC4 |
| SMILES | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4 |
| SMILES | OpenEye OEToolkits | 1.7.2 | COc1ccc(cc1)S(=O)(=O)N(CC2CCCCC2)CC(C(Cc3ccccc3)NC(=O)c4cccc(c4)O)O |
| Canonical SMILES | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.2 | COc1ccc(cc1)S(=O)(=O)[N@@](CC2CCCCC2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4)O)O |
| InChI | InChI | 1.03 | InChI=1S/C31H38N2O6S/c1-39-27-15-17-28(18-16-27)40(37,38)33(21-24-11-6-3-7-12-24)22-30(35)29(19-23-9-4-2-5-10-23)32-31(36)25-13-8-14-26(34)20-25/h2,4-5,8-10,13-18,20,24,29-30,34-35H,3,6-7,11-12,19,21-22H2,1H3,(H,32,36)/t29-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | SYWUYTFGNQDWGW-XZWHSSHBSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 56973522 |
