SEQ2FUN

BioLiP

PDB CCD ID: A1CFM
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N5
InChI: InChI=1S/C9H13N5/c1-7-8(6-11-12-7)5-10-9-3-4-14(2)13-9/h3-4,6H,5H2,1-2H3,(H,10,13)(H,11,12)
InChIKey: CMVXYGAEPZMOKZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ccc(NCc2cn[nH]c2C)n1
OpenEye OEToolkits 3.1.0.0Cc1c(cn[nH]1)CNc2ccn(n2)C
ACDLabs 14.52Cn1nc(NCc2cn[NH]c2C)cc1
Name:1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-3-amine
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).