SEQ2FUN

BioLiP

PDB CCD ID: QTS
Number of entries in BioLiP: 1
Chemical formula: C14 H12 Cl N3
InChI: InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
InChIKey: HKBJSDNECZUKSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)N
ACDLabs 12.01n3c1c(cccc1)n(Cc2ccc(cc2)Cl)c3N
CACTVS 3.385Nc1nc2ccccc2n1Cc3ccc(Cl)cc3
Name:1-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-amine
ChEMBL: CHEMBL1314048
ZINC: ZINC000000184014
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).