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BioLiP

PDB CCD ID: O01
Number of entries in BioLiP: 3
Chemical formula: C9 H12 N4 S
InChI: InChI=1S/C9H12N4S/c1-5-9(14-6(2)11-5)8-3-7(4-10)12-13-8/h3H,4,10H2,1-2H3,(H,12,13)
InChIKey: IPDYKGULJOZYNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)C)c2cc([nH]n2)CN
ACDLabs 12.01n2c(sc(c1cc(CN)nn1)c2C)C
CACTVS 3.385Cc1sc(c(C)n1)c2cc(CN)[nH]n2
Name:[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine;
1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methanamine
ZINC: ZINC000584905638
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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