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BioLiP

PDB CCD ID: JO1
Number of entries in BioLiP: 10
Chemical formula: C10 H11 N3 O S
InChI: InChI=1S/C10H11N3OS/c1-13-9(4-5-12-13)10(14)11-7-8-3-2-6-15-8/h2-6H,7H2,1H3,(H,11,14)
InChIKey: KZOMSPKSWBGZMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c(ccn1)C(=O)NCc2cccs2
ACDLabs 12.01C(c1sccc1)NC(c2ccnn2C)=O
CACTVS 3.385Cn1nccc1C(=O)NCc2sccc2
Name:1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
ChEMBL: CHEMBL4545111
ZINC: ZINC000001019104
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).
  • 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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