SEQ2FUN

BioLiP

PDB CCD ID: EX7
Number of entries in BioLiP: 2
Chemical formula: C15 H13 Cl N2 O
InChI: InChI=1S/C15H13ClN2O/c16-11-4-1-3-10(9-11)7-8-14-17-12-5-2-6-13(19)15(12)18-14/h1-6,9,19H,7-8H2,(H,17,18)
InChIKey: OTJBWWCEPHZWEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cccc2nc(CCc3cccc(Cl)c3)[nH]c12
ACDLabs 12.01c2c(c3nc(CCc1cc(ccc1)Cl)nc3cc2)O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)CCc2[nH]c3c(n2)cccc3O
Name:2-[2-(3-chlorophenyl)ethyl]-1H-benzimidazol-7-ol;
2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol
ChEMBL: CHEMBL4094974
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).