SEQ2FUN

BioLiP

PDB CCD ID: 6H8
Number of entries in BioLiP: 1
Chemical formula: C9 H12 N6
InChI: InChI=1S/C9H12N6/c1-12-9-14-6-3-2-5(13-8(10)11)4-7(6)15-9/h2-4H,1H3,(H4,10,11,13)(H2,12,14,15)
InChIKey: VXGAAYFONQATFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\Nc1ccc2c(c1)[nH]c(n2)NC
CACTVS 3.385CNc1[nH]c2cc(NC(N)=N)ccc2n1
OpenEye OEToolkits 2.0.4CNc1[nH]c2cc(ccc2n1)NC(=N)N
ACDLabs 12.01c12c(ccc(NC(=N)\N)c1)nc(n2)NC
Name:N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine
ChEMBL: CHEMBL4646981
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).