|
Ligand ID | J0S |
InChI | InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1 |
InChIKey | SUKOCHXFOBSBBB-MMXJFWRNSA-N |
SMILES | Software | SMILES |
---|
OpenEye OEToolkits 2.0.6 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC(=O)N3)O)S(=O)(=O)c4ccc(cc4)OC | CACTVS 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4NC(=O)O[CH]4C3 | CACTVS 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4NC(=O)O[C@@H]4C3 | ACDLabs 12.01 | O(c1ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC3CC2OC(=O)NC2C3)=O)Cc4ccccc4)=O)C | OpenEye OEToolkits 2.0.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OC(=O)N3)O)S(=O)(=O)c4ccc(cc4)OC |
|
Formula | C28 H37 N3 O8 S |
Name | (3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
ChEMBL | CHEMBL4293023 |
DrugBank | |
ZINC |
|
PDB chain | 6e9a Chain B Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|