SEQ2FUN

BioLiP

PDB CCD ID: DS7
Number of entries in BioLiP: 1
Chemical formula: C8 H11 N O2
InChI: InChI=1S/C8H11NO2/c1-5-4-7(8(10)11)6(2)9(5)3/h4H,1-3H3,(H,10,11)
InChIKey: JTEBLTWGSAXWEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c(C)cc(C(O)=O)c1C
ACDLabs 12.01Cn1c(c(C(O)=O)cc1C)C
OpenEye OEToolkits 2.0.6Cc1cc(c(n1C)C)C(=O)O
Name:1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
ChEMBL: CHEMBL4636951
ZINC: ZINC000000158647
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).