Structure of PDB 5wlv Chain A Binding Site BS02 |
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| Ligand ID | 42G |
| InChI | InChI=1S/C21H29N3O5S/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(H2,22,27,28)/t18-/m1/s1 |
| InChIKey | GSFLHNJHWSDSTE-GOSISDBHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CC(C)NCC(COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N)O | | CACTVS 3.385 | CC(C)NC[CH](O)COc1ccc(cc1)C(=O)NCCc2ccc(cc2)[S](N)(=O)=O | | OpenEye OEToolkits 2.0.6 | CC(C)NC[C@H](COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N)O | | CACTVS 3.385 | CC(C)NC[C@@H](O)COc1ccc(cc1)C(=O)NCCc2ccc(cc2)[S](N)(=O)=O | | ACDLabs 12.01 | c1(S(=O)(=O)N)ccc(cc1)CCNC(=O)c2ccc(cc2)OCC(O)CNC(C)C |
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| Formula | C21 H29 N3 O5 S |
| Name | 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide;
aryloxy-2-hydroxypropylammine sulfonamide |
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| PDB chain | 5wlv Chain A Residue 302
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