Structure of PDB 8f22 Chain A Binding Site BS01 |
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| Ligand ID | XBQ |
| InChI | InChI=1S/C29H33N5O6S/c1-32(23-10-12-24(40-2)13-11-23)29(37)26(18-21-6-4-3-5-7-21)31-27(35)19-33-16-17-34(20-28(33)36)41(38,39)25-14-8-22(30)9-15-25/h3-15,26H,16-20,30H2,1-2H3,(H,31,35)/t26-/m0/s1 |
| InChIKey | REXBCEZWZOLFMN-SANMLTNESA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CN(c1ccc(cc1)OC)C(=O)[C@H](Cc2ccccc2)NC(=O)CN3CCN(CC3=O)S(=O)(=O)c4ccc(cc4)N | | CACTVS 3.385 | COc1ccc(cc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN3CCN(CC3=O)[S](=O)(=O)c4ccc(N)cc4 | | OpenEye OEToolkits 2.0.7 | CN(c1ccc(cc1)OC)C(=O)C(Cc2ccccc2)NC(=O)CN3CCN(CC3=O)S(=O)(=O)c4ccc(cc4)N | | CACTVS 3.385 | COc1ccc(cc1)N(C)C(=O)[CH](Cc2ccccc2)NC(=O)CN3CCN(CC3=O)[S](=O)(=O)c4ccc(N)cc4 | | ACDLabs 12.01 | O=S(=O)(c1ccc(N)cc1)N1CC(=O)N(CC(=O)NC(Cc2ccccc2)C(=O)N(C)c2ccc(OC)cc2)CC1 |
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| Formula | C29 H33 N5 O6 S |
| Name | Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide |
| ChEMBL | CHEMBL4471665 |
| DrugBank | |
| ZINC |
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| PDB chain | 8f22 Chain A Residue 300
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