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Ligand ID | 7HI |
InChI | InChI=1S/C31H38N2O5/c1-2-27-30(31(38)32-23-15-13-22(14-16-23)21-9-5-3-6-10-21)26-11-7-4-8-12-28(26)33(27)18-17-24(34)19-25(35)20-29(36)37/h3,5-6,9-10,13-16,24-25,34-35H,2,4,7-8,11-12,17-20H2,1H3,(H,32,38)(H,36,37)/t24-,25-/m1/s1 |
InChIKey | OUBFNRRLNMXSKZ-JWQCQUIFSA-N |
SMILES | Software | SMILES |
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CACTVS 3.341 | CCc1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4 | ACDLabs 10.04 | O=C(O)CC(O)CC(O)CCn1c(c(c2c1CCCCC2)C(=O)Nc4ccc(c3ccccc3)cc4)CC | OpenEye OEToolkits 1.5.0 | CCc1c(c2c(n1CCC(CC(CC(=O)O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4 | CACTVS 3.341 | CCc1n(CC[CH](O)C[CH](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4 | OpenEye OEToolkits 1.5.0 | CCc1c(c2c(n1CC[C@H](C[C@H](CC(=O)O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4 |
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Formula | C31 H38 N2 O5 |
Name | (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid |
ChEMBL | |
DrugBank | |
ZINC | ZINC000039077460
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PDB chain | 3cd5 Chain B Residue 1
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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