SEQ2FUN

BioLiP

PDB CCD ID: A1JGF
Number of entries in BioLiP: 2
Chemical formula: C18 H17 Cl N6
InChI: InChI=1S/C18H17ClN6/c19-14-6-7-16-15(8-14)22-18(11-24-12-21-17(9-20)23-24)25(16)10-13-4-2-1-3-5-13/h1-8,12H,9-11,20H2
InChIKey: AJMPAXTYEVALRO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2c3ccc(cc3nc2Cn4cnc(n4)CN)Cl
CACTVS 3.385NCc1ncn(Cc2nc3cc(Cl)ccc3n2Cc4ccccc4)n1
Name:[1-[[5-chloranyl-1-(phenylmethyl)benzimidazol-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine
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).