Structure of PDB 2g2r Chain B Binding Site BS01 |
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| Ligand ID | TNS |
| InChI | InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+ |
| InChIKey | QLLZAVDYYAQESE-AATRIKPKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CN(CCCCC(=O)O)c1ccc(cc1)C=Cc2ccc(cc2)[N+](=O)[O-] | | CACTVS 3.341 | CN(CCCCC(O)=O)c1ccc(\C=C\c2ccc(cc2)[N+]([O-])=O)cc1 | | OpenEye OEToolkits 1.5.0 | CN(CCCCC(=O)O)c1ccc(cc1)\C=C\c2ccc(cc2)[N+](=O)[O-] | | CACTVS 3.341 | CN(CCCCC(O)=O)c1ccc(C=Cc2ccc(cc2)[N+]([O-])=O)cc1 | | ACDLabs 10.04 | [O-][N+](=O)c1ccc(cc1)\C=C\c2ccc(N(C)CCCCC(=O)O)cc2 |
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| Formula | C20 H22 N2 O4 |
| Name | N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID;
5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO]PENTANOIC ACID |
| ChEMBL | |
| DrugBank | DB08635 |
| ZINC | ZINC000058650441
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| PDB chain | 2g2r Chain A Residue 1005
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