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BioLiP

PDB CCD ID: 06I
Number of entries in BioLiP: 1
Chemical formula: C25 H18 Cl N5 O4 S
InChI: InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)
InChIKey: RJHJFSODWKKAIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ncs1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
CACTVS 3.385Cc1scnc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
ACDLabs 12.01O=C1NC=C(C(=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(cc(Cl)c1)OCc1ncsc1C
Name:5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL4863809
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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