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BioLiP

PDB CCD ID: LJD
Number of entries in BioLiP: 1
Chemical formula: C12 H12 Cl N3 O
InChI: InChI=1S/C12H12ClN3O/c1-16-8-10(7-15-16)12(17)14-6-9-2-4-11(13)5-3-9/h2-5,7-8H,6H2,1H3,(H,14,17)
InChIKey: LBSYJSKGYMMGBC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1(cc(cn1)C(NCc2ccc(Cl)cc2)=O)C
CACTVS 3.385Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6Cn1cc(cn1)C(=O)NCc2ccc(cc2)Cl
Name:N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide
ZINC: ZINC000017324125
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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