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BioLiP

PDB CCD ID: YSG
Number of entries in BioLiP: 1
Chemical formula: C23 H19 Cl N4 O4
InChI: InChI=1S/C23H19ClN4O4/c1-2-6-32-18-8-14(7-16(24)10-18)19-9-15(20-12-26-23(31)27-21(20)29)13-28(22(19)30)17-4-3-5-25-11-17/h3-5,7-13H,2,6H2,1H3,(H2,26,27,29,31)
InChIKey: GJCBTWHGKCNYAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC=C(C2=CN(c3cnccc3)C(=O)C(=C2)c2cc(OCCC)cc(Cl)c2)C(=O)N1
CACTVS 3.385CCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O
OpenEye OEToolkits 2.0.7CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O
Name:5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL4872194
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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