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BioLiP

PDB CCD ID: O2M
Number of entries in BioLiP: 2
Chemical formula: C9 H10 N4 O S
InChI: InChI=1S/C9H10N4OS/c1-6-5-15-8(12-6)4-10-9(14)7-2-3-11-13-7/h2-3,5H,4H2,1H3,(H,10,14)(H,11,13)
InChIKey: URRZFISTFWQMHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(Cc1nc(C)cs1)C(=O)c2nncc2
OpenEye OEToolkits 2.0.6Cc1csc(n1)CNC(=O)c2ccn[nH]2
CACTVS 3.385Cc1csc(CNC(=O)c2[nH]ncc2)n1
Name:N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
ChEMBL: CHEMBL4514793
ZINC: ZINC000044966995
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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