|
| Ligand ID | 075 |
| InChI | InChI=1S/C40H45N5O9S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-55-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-56(3,52)53)42-33(47)21-54-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1 |
| InChIKey | GNSJNHNIJIEWNZ-SHJYOGRKSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CS(=O)(=O)C)Cc5ccccc5)CSC6(C)C | | OpenEye OEToolkits 1.7.0 | CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C | | CACTVS 3.370 | CC1(C)SCN([CH]1C(=O)N[CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[CH](Cc4ccccc4)NC(=O)[CH](C[S](C)(=O)=O)NC(=O)COc5cccc6cnccc56 | | CACTVS 3.370 | CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)COc5cccc6cnccc56 | | OpenEye OEToolkits 1.7.0 | CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CS(=O)(=O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccccc6CC5O)C |
|
| Formula | C40 H45 N5 O9 S2 |
| Name | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
KNI-10075 |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000096933695
|
| PDB chain | 2pk5 Chain A Residue 900
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
