SEQ2FUN

BioLiP

PDB CCD ID: ZO9
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N5 O
InChI: InChI=1S/C13H13N5O/c14-12-11(16-19-17-12)13-15-9-3-1-2-4-10(9)18(13)7-8-5-6-8/h1-4,8H,5-7H2,(H2,14,17)
InChIKey: LLDVRUBUBPSOMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nonc1c2nc3ccccc3n2CC4CC4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(n2CC3CC3)c4c(non4)N
ACDLabs 12.01n1onc(N)c1c2nc4c(n2CC3CC3)cccc4
Name:4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
ChEMBL: CHEMBL1078930
ZINC: ZINC000000053816
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).