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BioLiP

PDB CCD ID: 2BJ
Number of entries in BioLiP: 4
Chemical formula: C22 H18 N2 O6
InChI: InChI=1S/C22H18N2O6/c1-13-6-8-18(10-14(13)2)30-17-5-3-4-15(11-17)23-21(25)20-12-16(24(28)29)7-9-19(20)22(26)27/h3-12H,1-2H3,(H,23,25)(H,26,27)
InChIKey: GQGBAJUULMBPOF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ccc(Oc2cccc(NC(=O)c3cc(ccc3C(O)=O)[N+]([O-])=O)c2)cc1C
OpenEye OEToolkits 1.7.2Cc1ccc(cc1C)Oc2cccc(c2)NC(=O)c3cc(ccc3C(=O)O)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c1cc(c(C(=O)O)cc1)C(=O)Nc3cccc(Oc2ccc(c(c2)C)C)c3
Name:2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitrobenzoic acid
ZINC: ZINC000095921142
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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