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BioLiP

PDB CCD ID: 8S1
Number of entries in BioLiP: 1
Chemical formula: C10 H7 Cl N4
InChI: InChI=1S/C10H7ClN4/c11-8-3-1-2-4-9(8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
InChIKey: FAKNEJZRRRHJEU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)n2c(c(cn2)C#N)N)Cl
CACTVS 3.385Nc1n(ncc1C#N)c2ccccc2Cl
ACDLabs 12.01n1cc(c(N)n1c2ccccc2Cl)C#N
Name:5-amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile
ZINC: ZINC000012359349
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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