SEQ2FUN

BioLiP

PDB CCD ID: PQH
Number of entries in BioLiP: 1
Chemical formula: C7 H6 F3 N O2
InChI: InChI=1S/C7H6F3NO2/c1-3-4(6(12)13)2-5(11-3)7(8,9)10/h2,11H,1H3,(H,12,13)
InChIKey: FZYQYTJVKWEWQJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(cc1C(O)=O)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(cc([nH]1)C(F)(F)F)C(=O)O
Name:2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid
ChEMBL: CHEMBL4644620
ZINC: ZINC000032627358

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).