SEQ2FUN

BioLiP

PDB CCD ID: A7M
Number of entries in BioLiP: 3
Chemical formula: C17 H18 N2 O
InChI: InChI=1S/C17H18N2O/c1-12-7-8-13(2)14(9-12)10-19-16-6-4-3-5-15(16)18-17(19)11-20/h3-9,20H,10-11H2,1-2H3
InChIKey: RZRPPZWEPMDGEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(C)c(Cn2c(CO)nc3ccccc23)c1
ACDLabs 12.01c3(Cn1c(CO)nc2ccccc12)cc(C)ccc3C
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)Cn2c3ccccc3nc2CO)C
Name:{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol
ChEMBL: CHEMBL1477600
ZINC: ZINC000000572604
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).