Structure of PDB 8rjv Chain A Binding Site BS01 |
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| Ligand ID | A1H1J |
| InChI | InChI=1S/C26H26ClFN4O3/c1-31(32(18-29)16-21-13-8-14-22(27)24(21)28)25(33)23(15-19-9-4-2-5-10-19)30-26(34)35-17-20-11-6-3-7-12-20/h2-14,18,23,29H,15-17H2,1H3,(H,30,34)/b29-18-/t23-/m0/s1 |
| InChIKey | BOZJGVNWUGIXOM-FVEJEDPZSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 | | CACTVS 3.385 | CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3 | | OpenEye OEToolkits 2.0.7 | CN(C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2)N(Cc3cccc(c3F)Cl)C=N | | OpenEye OEToolkits 2.0.7 | [H]/N=C\N(Cc1cccc(c1F)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 |
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| Formula | C26 H26 Cl F N4 O3 |
| Name | (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate |
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| PDB chain | 8rjv Chain A Residue 401
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