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BioLiP

PDB CCD ID: W7I
Number of entries in BioLiP: 2
Chemical formula: C18 H16 N2 O5
InChI: InChI=1S/C18H16N2O5/c1-25-14-9-11-5-3-2-4-10(11)8-12(14)6-7-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,20,21,24)
InChIKey: XMQLZAPUHKOJFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc3OC
CACTVS 3.370COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O)=O
Name:5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3991403
ZINC: ZINC000098209560
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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