Structure of PDB 5cmk Chain B Binding Site BS01 |
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| Ligand ID | LY5 |
| InChI | InChI=1S/C16H24F2N2O4/c17-16(18)5-13(15(23)24)20(8-16)7-9-1-2-10-6-19-12(14(21)22)4-11(10)3-9/h9-13,19H,1-8H2,(H,21,22)(H,23,24)/t9-,10-,11+,12-,13-/m0/s1 |
| InChIKey | OXQXJYQSWZFDBB-WJTVCTBASA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)O | | OpenEye OEToolkits 1.7.6 | C1CC2CNC(CC2CC1CN3CC(CC3C(=O)O)(F)F)C(=O)O | | CACTVS 3.385 | OC(=O)[CH]1C[CH]2C[CH](CC[CH]2CN1)CN3CC(F)(F)C[CH]3C(O)=O | | CACTVS 3.385 | OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)CN3CC(F)(F)C[C@H]3C(O)=O | | ACDLabs 12.01 | FC1(CN(C(C1)C(O)=O)CC2CC3C(CC2)CNC(C(O)=O)C3)F |
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| Formula | C16 H24 F2 N2 O4 |
| Name | (3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid;
LY466195 |
| ChEMBL | CHEMBL1234118 |
| DrugBank | |
| ZINC | ZINC000003989289
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| PDB chain | 5cmk Chain B Residue 301
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