Structure of PDB 7gmd Chain A Binding Site BS01 |
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| Ligand ID | R2X |
| InChI | InChI=1S/C27H27ClN4O4/c28-19-8-5-7-17(14-19)24(26(34)30-21-16-29-15-18-6-1-2-9-20(18)21)31-25(33)22-10-11-23(36-22)27(35)32-12-3-4-13-32/h1-2,5-9,14-16,22-24H,3-4,10-13H2,(H,30,34)(H,31,33)/t22-,23+,24+/m0/s1 |
| InChIKey | RZBYEPRBZPLACH-RBZQAINGSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 | | CACTVS 3.385 | Clc1cccc(c1)[CH](NC(=O)[CH]2CC[CH](O2)C(=O)N3CCCC3)C(=O)Nc4cncc5ccccc45 | | ACDLabs 12.01 | O=C(NC(c1cccc(Cl)c1)C(=O)Nc1cncc2ccccc21)C1CCC(O1)C(=O)N1CCCC1 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)C4CCC(O4)C(=O)N5CCCC5 | | CACTVS 3.385 | Clc1cccc(c1)[C@@H](NC(=O)[C@@H]2CC[C@@H](O2)C(=O)N3CCCC3)C(=O)Nc4cncc5ccccc45 |
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| Formula | C27 H27 Cl N4 O4 |
| Name | (2S,5R)-N-{(1R)-1-(3-chlorophenyl)-2-[(isoquinolin-4-yl)amino]-2-oxoethyl}-5-(pyrrolidine-1-carbonyl)oxolane-2-carboxamide (non-preferred name) |
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| PDB chain | 7gmd Chain A Residue 408
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