SEQ2FUN

BioLiP

PDB CCD ID: ESV
Number of entries in BioLiP: 2
Chemical formula: C12 H17 N5
InChI: InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
InChIKey: HKZNADVVGXKQDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCC(C)(C)N=C(NC#N)Nc1cccnc1
OpenEye OEToolkits 2.0.7CCC(C)(C)/N=C(\NC#N)/Nc1cccnc1
Name:1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine;
P1075
ChEMBL: CHEMBL11458
ZINC: ZINC000013579814
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).