Structure of PDB 7gjy Chain A Binding Site BS01 |
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| Ligand ID | QRS |
| InChI | InChI=1S/C24H24Cl2N4O2/c1-24(17-7-8-19(25)20(26)11-17,29-22(31)16-9-10-30(2)14-16)23(32)28-21-13-27-12-15-5-3-4-6-18(15)21/h3-8,11-13,16H,9-10,14H2,1-2H3,(H,28,32)(H,29,31)/t16-,24+/m0/s1 |
| InChIKey | CDOWQSLSBXGJJG-UPCLLVRISA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@H]4CCN(C4)C | | ACDLabs 12.01 | O=C(NC(C)(c1ccc(Cl)c(Cl)c1)C(=O)Nc1cncc2ccccc21)C1CCN(C)C1 | | CACTVS 3.385 | CN1CC[CH](C1)C(=O)N[C](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4 | | CACTVS 3.385 | CN1CC[C@@H](C1)C(=O)N[C@@](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4 | | OpenEye OEToolkits 2.0.7 | CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCN(C4)C |
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| Formula | C24 H24 Cl2 N4 O2 |
| Name | (3S)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-1-methylpyrrolidine-3-carboxamide |
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| PDB chain | 7gjy Chain A Residue 406
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