SEQ2FUN

BioLiP

PDB CCD ID: 928
Number of entries in BioLiP: 1
Chemical formula: C10 H7 Cl N4
InChI: InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
InChIKey: WIWSALMJHPGFDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc2ccc(n1ncc(C#N)c1N)cc2
CACTVS 3.341Nc1n(ncc1C#N)c2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1n2c(c(cn2)C#N)N)Cl
Name:5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
ChEMBL: CHEMBL460460
DrugBank: DB07291
ZINC: ZINC000000093021
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).