SEQ2FUN

BioLiP

PDB CCD ID: ZZ0
Number of entries in BioLiP: 1
Chemical formula: C12 H9 Cl N2 O2
InChI: InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
InChIKey: YEXIXVLEDGNAKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccc(cc1)Nc2ncccc2C(=O)O
OpenEye OEToolkits 1.6.1c1cc(c(nc1)Nc2ccc(cc2)Cl)C(=O)O
CACTVS 3.352OC(=O)c1cccnc1Nc2ccc(Cl)cc2
Name:2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID;
2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID
ChEMBL: CHEMBL1237007
DrugBank: DB08784
ZINC: ZINC000001329537
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).