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BioLiP

PDB CCD ID: W7D
Number of entries in BioLiP: 2
Chemical formula: C18 H16 N2 O5
InChI: InChI=1S/C18H16N2O5/c1-25-14-4-2-3-11-7-5-10(9-13(11)14)6-8-12-15(17(22)23)19-18(24)20-16(12)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)
InChIKey: OBSDXASMOUFNPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cccc2c1cc(cc2)CCC3=C(NC(=O)NC3=O)C(=O)O
CACTVS 3.370COc1cccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc12
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2c(OC)cccc2cc3
Name:5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3991297
ZINC: ZINC000098209556
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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