SEQ2FUN

BioLiP

PDB CCD ID: PQZ
Number of entries in BioLiP: 1
Chemical formula: C11 H15 N O2
InChI: InChI=1S/C11H15NO2/c1-7-5-10(11(13)14)8(2)12(7)6-9-3-4-9/h5,9H,3-4,6H2,1-2H3,(H,13,14)
InChIKey: IRPSDSAYDMWHCN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C(O)=O)c(C)n1CC2CC2
OpenEye OEToolkits 2.0.7Cc1cc(c(n1CC2CC2)C)C(=O)O
Name:1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
ChEMBL: CHEMBL4647574
ZINC: ZINC000022212771

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).