Structure of PDB 7qxy Chain A Binding Site BS04 |
| >7qxy Chain A (length=473) Species: 9606 (Homo sapiens)
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VYQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEK
NHPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANN
GVCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPED
DGKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGY
TNSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQ
KCTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNA
NDWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEP
KDIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSP
MGTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEAN
NYGTLTKFTLVLYGTASGSLVPR |
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| Ligand ID | I1G |
| InChI | InChI=1S/C31H37Cl2N7O4/c1-21(41)34-17-22-2-5-39(6-3-22)20-23-12-28(24-14-25(32)16-26(33)15-24)37-29(13-23)44-27-18-35-31(36-19-27)40-10-8-38(9-11-40)7-4-30(42)43/h12-16,18-19,22H,2-11,17,20H2,1H3,(H,34,41)(H,42,43)/p+1 |
| InChIKey | DIZGFRSKRZZKAK-UHFFFAOYSA-O |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3cnc(nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c5)Cl)Cl | | CACTVS 3.385 | CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5 |
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| Formula | C31 H38 Cl2 N7 O4 |
| Name | 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7qxy Chain A Residue 609
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