SEQ2FUN

BioLiP

PDB CCD ID: 76Y
Number of entries in BioLiP: 3
Chemical formula: C12 H11 Cl N2 O
InChI: InChI=1S/C12H11ClN2O/c13-10-5-2-1-4-9(10)8-15-7-3-6-11(15)12(14)16/h1-7H,8H2,(H2,14,16)
InChIKey: FNWQVYIDFQBAEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1cccn1Cc2ccccc2Cl
OpenEye OEToolkits 2.0.5c1ccc(c(c1)Cn2cccc2C(=O)N)Cl
Name:1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide
ChEMBL: CHEMBL1441956
ZINC: ZINC000000259669
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).