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BioLiP

PDB CCD ID: TJM
Number of entries in BioLiP: 2
Chemical formula: C10 H11 N3 O S
InChI: InChI=1S/C10H11N3OS/c1-5-3-7(6(2)15-5)8-4-9(10(11)14)13-12-8/h3-4H,1-2H3,(H2,11,14)(H,12,13)
InChIKey: KLVHCUPVBQYXJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N)c2nnc(c1cc(sc1C)C)c2
CACTVS 3.385Cc1sc(C)c(c1)c2[nH]nc(c2)C(N)=O
OpenEye OEToolkits 1.7.6Cc1cc(c(s1)C)c2cc(n[nH]2)C(=O)N
Name:5-(2,5-DIMETHYL-3-THIENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
ChEMBL: CHEMBL3337972
ZINC: ZINC000212414945
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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