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BioLiP

PDB CCD ID: W7K
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N2 O6
InChI: InChI=1S/C19H18N2O6/c1-26-13-5-3-10-7-11(15(27-2)9-12(10)8-13)4-6-14-16(18(23)24)20-19(25)21-17(14)22/h3,5,7-9H,4,6H2,1-2H3,(H,23,24)(H2,20,21,22,25)
InChIKey: ZWWHFNCLURKBGD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)cc2cc3OC
CACTVS 3.370COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)c(OC)cc2c1
OpenEye OEToolkits 1.7.6COc1ccc2cc(c(cc2c1)OC)CCC3=C(NC(=O)NC3=O)C(=O)O
Name:5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3991385
ZINC: ZINC000098209562
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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