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BioLiP Library

PDB CCD ID: 16K
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N5 O2 S
InChI: InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
InChIKey: DEIGLICSSNUYPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]
CACTVS 3.370Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
ACDLabs 12.01[O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
Name:4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
ChEMBL: CHEMBL45408
ZINC: ZINC000013559871
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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