Structure of PDB 8i96 Chain A Binding Site BS02 |
| >8i96 Chain A (length=763) Species: 9544 (Macaca mulatta)
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ARWFPKTLPCDVTLDVSKNHVIVDCTDKHLTEIPGGIPTNTTNLTLTINH
IPDISPASFHRLVHLVEIDFRCNCVPIRLGSKSNMCPRRLQIKPRSFSGL
TYLKSLYLDGNQLLEIPQGLPPSLQLLSLEANNIFSIRKEQLTELANIEI
LYLGQNCYYRNPCYVSYSIEKDAFLNLTKLKVLSLKDNNVTTVPTVLPST
LTELYLYNNMIAEIQEDDFNNLNQLQILDLSGNCPRCYNAPFPCTPCKNN
SPLQIPVNAFDALTELKVLRLHSNSLQHVPPRWFKNINNLQELDLSQNFL
AKEIGDAKFLHFLPNLIQLDLSFNFELQVYRASMNLSQAFSSLKSLKILR
IRGYVFKELKSFQLSPLHNLQNLEVLDLGTNFIKIANLSMFKQFKRLKVI
DLSVNKISPYDKYARSCSCYKYGQTLDLSKNSIFFIKSSDFQHLSFLKCL
NLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLHSTAFEELRKLEVLD
ISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDISSSTSRTMESESLR
TLEFRGNHLDVLWRDGDNRYLQLFKNLLKLEELDISKNSLSFLPSGVFDG
MPPNLKNLSLAKNGLKSFIWEKLRYLKNLETLDLSHNQLTTVPERLSNCS
RSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNKIQMIQKTSFPENVL
NNLKMLLLHHNRFLCTCDAVWFVWWVQHTEVTIPYLATDVTCVGPGAHKG
QSVISLDLYTCEL |
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| Ligand ID | GJX |
| InChI | InChI=1S/C24H26N4O4/c29-22-16-10-15-11-17(22)14-24(12-15,13-16)23(30)27-8-6-26(7-9-27)19-3-4-20(28(31)32)21-18(19)2-1-5-25-21/h1-5,15-17H,6-14H2/t15-,16-,17+,24- |
| InChIKey | RVHYZBKVITVCLB-XCEIDSMSSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1cc2c(ccc(c2nc1)[N+](=O)[O-])N3CCN(CC3)C(=O)C45C[C@H]6CC(C4)C[C@@H](C5)C6=O | | CACTVS 3.385 | [O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)C34CC5C[CH](C3)C(=O)[CH](C5)C4)c6cccnc16 | | OpenEye OEToolkits 2.0.7 | c1cc2c(ccc(c2nc1)[N+](=O)[O-])N3CCN(CC3)C(=O)C45CC6CC(C4)C(=O)C(C6)C5 | | CACTVS 3.385 | [O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)C34CC5C[C@H](C3)C(=O)[C@@H](C5)C4)c6cccnc16 |
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| Formula | C24 H26 N4 O4 |
| Name | (1S,3R)-5-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]carbonyladamantan-2-one |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8i96 Chain A Residue 901
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