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| Ligand ID | S4X |
| InChI | InChI=1S/C31H33ClN4O3/c32-23-6-5-22-15-36(17-28(37)35-30-9-19-7-20(10-30)12-31(39,11-19)18-30)16-26(25(22)8-23)29(38)34-27-14-33-13-21-3-1-2-4-24(21)27/h1-6,8,13-14,19-20,26,39H,7,9-12,15-18H2,(H,34,38)(H,35,37)/t19-,20+,26-,30+,31-/m1/s1 |
| InChIKey | LNPBEFQJZLIQLX-CSUUDFLVSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | OC12C[C@@H]3C[C@H](C1)CC(C3)(C2)NC(=O)CN4C[C@@H](C(=O)Nc5cncc6ccccc56)c7cc(Cl)ccc7C4 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)NC56CC7CC(C5)CC(C7)(C6)O | | CACTVS 3.385 | OC12C[CH]3C[CH](C1)CC(C3)(C2)NC(=O)CN4C[CH](C(=O)Nc5cncc6ccccc56)c7cc(Cl)ccc7C4 | | ACDLabs 12.01 | OC12CC3CC(CC(C3)(C2)NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccccc32)C1 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)NC56C[C@H]7C[C@@H](C5)CC(C7)(C6)O |
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| Formula | C31 H33 Cl N4 O3 |
| Name | (4S)-6-chloro-2-(2-{[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7gnp Chain A Residue 406
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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