SEQ2FUN

BioLiP

PDB CCD ID: 46X
Number of entries in BioLiP: 2
Chemical formula: C8 H11 N5
InChI: InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12)
InChIKey: RQDSNKYYHIZWJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1n[nH]c(N2CCCC2)c1C#N
ACDLabs 12.01N#Cc2c(N1CCCC1)nnc2N
OpenEye OEToolkits 1.9.2C1CCN(C1)c2c(c(n[nH]2)N)C#N
Name:3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
ChEMBL: CHEMBL2393369
ZINC: ZINC000003888452
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).