Structure of PDB 7qxz Chain A Binding Site BS04 |
| >7qxz 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 | I0M |
| InChI | InChI=1S/C27H30Cl2N6O4/c1-33-4-6-35(7-5-33)27-30-13-23(14-31-27)39-25-9-18(15-34-3-2-22(16-34)38-17-26(36)37)8-24(32-25)19-10-20(28)12-21(29)11-19/h8-14,22H,2-7,15-17H2,1H3,(H,36,37)/p+2/t22-/m0/s1 |
| InChIKey | NPVPASPENGAFSC-QFIPXVFZSA-P |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | C[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CC[C@@H](C5)OCC(=O)O | | OpenEye OEToolkits 2.0.7 | C[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(C5)OCC(=O)O | | CACTVS 3.385 | C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[C@@H](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2 | | CACTVS 3.385 | C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[CH](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2 |
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| Formula | C27 H32 Cl2 N6 O4 |
| Name | 2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7qxz Chain A Residue 607
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