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BioLiP

PDB CCD ID: 67H
Number of entries in BioLiP: 2
Chemical formula: C18 H19 F N4 O2 S
InChI: InChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9H,4,10H2,1-3H3,(H,20,25)
InChIKey: QUGAOEHDZBIECQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3ccc(F)cc3
ACDLabs 12.01C(C2=CC(=O)N1C(=C(C)SC1=N2)C(=O)NC)N(CC)c3ccc(cc3)F
OpenEye OEToolkits 2.0.4CCN(CC1=CC(=O)N2C(=C(SC2=N1)C)C(=O)NC)c3ccc(cc3)F
Name:7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL3800614
ZINC: ZINC000584905302
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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