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| Ligand ID | 99I |
| InChI | InChI=1S/C34H39F2N5O4/c35-27-16-31(37-18-27)33(43)39-28-17-29(41(21-28)34(44)25-8-9-25)19-38-32(42)26-10-7-24(30(36)15-26)6-5-22-1-3-23(4-2-22)20-40-11-13-45-14-12-40/h1-4,7,10,15,25,27-29,31,37H,8-9,11-14,16-21H2,(H,38,42)(H,39,43)/t27-,28+,29+,31-/m0/s1 |
| InChIKey | DQSZFVONXSACDZ-MLSIGSLTSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3F)C(=O)NC[C@H]4C[C@H](CN4C(=O)C5CC5)NC(=O)[C@@H]6C[C@@H](CN6)F | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3F)C(=O)NCC4CC(CN4C(=O)C5CC5)NC(=O)C6CC(CN6)F | | CACTVS 3.385 | F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4)c(F)c3)N(C2)C(=O)C6CC6 | | CACTVS 3.385 | F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4)c(F)c3)N(C2)C(=O)C6CC6 |
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| Formula | C34 H39 F2 N5 O4 |
| Name | (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((3-fluoro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide;
(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[3-fluoranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7pzu Chain A Residue 502
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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