Structure of PDB 7qy2 Chain A Binding Site BS01 |
| >7qy2 Chain A (length=471) Species: 9606 (Homo sapiens)
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YQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKN
HPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNG
VCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDD
GKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYT
NSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQK
CTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNAN
DWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEPK
DIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPM
GTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANN
YGTLTKFTLVLYGTASGSLVP |
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| Ligand ID | I0Q |
| InChI | InChI=1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+1/t22-/m1/s1 |
| InChIKey | GOXVJENOKGAJKU-JOCHJYFZSA-O |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[CH](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O | | OpenEye OEToolkits 2.0.7 | CC(CC[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(CC5)CNC(=O)C)C(=O)[O-] | | OpenEye OEToolkits 2.0.7 | C[C@H](CC[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(CC5)CNC(=O)C)C(=O)[O-] | | CACTVS 3.385 | C[C@H](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O |
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| Formula | C33 H42 Cl2 N7 O4 |
| Name | (2R)-4-[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]-2-methyl-butanoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7qy2 Chain A Residue 601
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