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BioLiP

PDB CCD ID: XF7
Number of entries in BioLiP: 1
Chemical formula: C27 H18 Cl2 N4 O4
InChI: InChI=1S/C27H18Cl2N4O4/c28-19-8-17(9-21(11-19)37-15-16-4-1-2-6-24(16)29)22-10-18(23-13-31-27(36)32-25(23)34)14-33(26(22)35)20-5-3-7-30-12-20/h1-14H,15H2,(H2,31,32,34,36)
InChIKey: NFXZAFCZOMISJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)Cl
ACDLabs 12.01C2(N(c1cnccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4Cl)Cl)C=5C(=O)NC(=O)NC=5)=O
CACTVS 3.385Clc1cc(OCc2ccccc2Cl)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
Name:(5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione
ChEMBL: CHEMBL5180524
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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