SEQ2FUN

BioLiP

PDB CCD ID: A1AXR
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N2 O2
InChI: InChI=1S/C12H12N2O2/c1-9-2-4-10(5-3-9)11-6-7-14(13-11)8-12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKey: JVTYKOFIZWQPAR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2ccn(CC(O)=O)n2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2ccn(n2)CC(=O)O
ACDLabs 12.01OC(=O)Cn1ccc(n1)c1ccc(C)cc1
Name:[3-(4-methylphenyl)-1H-pyrazol-1-yl]acetic acid
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).