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BioLiP

PDB CCD ID: OOJ
Number of entries in BioLiP: 1
Chemical formula: C20 H15 F3 N6 O2 S2
InChI: InChI=1S/C20H15F3N6O2S2/c1-11-5-6-15-24-14(8-16(30)29(15)9-11)10-32-19-28-27-18(33-19)26-17(31)25-13-4-2-3-12(7-13)20(21,22)23/h2-9H,10H2,1H3,(H2,25,26,27,31)
InChIKey: OQDBRNRNKHKMSL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN2C(=O)C=C(CSc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nn3)N=C2C=C1
ACDLabs 12.01C(F)(F)(c4cc(NC(Nc3nnc(SCC=2N=C1C=CC(C)=CN1C(=O)C=2)s3)=O)ccc4)F
OpenEye OEToolkits 2.0.7CC1=CN2C(=NC(=CC2=O)CSc3nnc(s3)NC(=O)Nc4cccc(c4)C(F)(F)F)C=C1
Name:N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea
ChEMBL: CHEMBL4458913
ZINC: ZINC000041086324
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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