SEQ2FUN

BioLiP

PDB CCD ID: 5E4
Number of entries in BioLiP: 3
Chemical formula: C13 H10 Br N O2
InChI: InChI=1S/C13H10BrNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
InChIKey: IRGQJNUPNQPHQP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(=O)c1ccccc1Nc2cc(Br)ccc2
CACTVS 3.385OC(=O)c1ccccc1Nc2cccc(Br)c2
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)O)Nc2cccc(c2)Br
Name:2-[(3-bromophenyl)amino]benzoic acid
ChEMBL: CHEMBL23827
ZINC: ZINC000021999412
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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).