Structure of PDB 8ift Chain A Binding Site BS01 |
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| Ligand ID | OZB |
| InChI | InChI=1S/C24H34FN5O4S2/c1-22(2,3)17(29-21(34)23(25)5-6-23)20(33)30-13-24(35-8-9-36-24)11-16(30)19(32)28-15(12-26)10-14-4-7-27-18(14)31/h14-17H,4-11,13H2,1-3H3,(H,27,31)(H,28,32)(H,29,34)/t14-,15-,16-,17+/m0/s1 |
| InChIKey | RIKAUFAETQRQJH-LUKYLMHMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(C)(C)[C@@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)NC(=O)C4(CC4)F | | OpenEye OEToolkits 2.0.7 | CC(C)(C)C(C(=O)N1CC2(CC1C(=O)NC(CC3CCNC3=O)C#N)SCCS2)NC(=O)C4(CC4)F | | CACTVS 3.385 | CC(C)(C)[CH](NC(=O)C1(F)CC1)C(=O)N2CC3(C[CH]2C(=O)N[CH](C[CH]4CCNC4=O)C#N)SCCS3 | | CACTVS 3.385 | CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N2CC3(C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C#N)SCCS3 |
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| Formula | C24 H34 F N5 O4 S2 |
| Name | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide |
| ChEMBL | |
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| PDB chain | 8ift Chain A Residue 401
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