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BioLiP

PDB CCD ID: W6Y
Number of entries in BioLiP: 2
Chemical formula: C18 H14 N2 O6
InChI: InChI=1S/C18H14N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)7-5-9-4-6-11-10(8-9)2-1-3-12(11)16(22)23/h1-4,6,8H,5,7H2,(H,22,23)(H,24,25)(H2,19,20,21,26)
InChIKey: HZDGWRFIJPFNAF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2c(c1)C(=O)O)CCC3=C(NC(=O)NC3=O)C(=O)O
CACTVS 3.370OC(=O)C1=C(CCc2ccc3c(cccc3C(O)=O)c2)C(=O)NC(=O)N1
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cccc(C(=O)O)c2cc3
Name:5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990529
ZINC: ZINC000098209547
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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