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BioLiP

PDB CCD ID: W7J
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)6-2-9-1-3-11-8-12(16(22)23)5-4-10(11)7-9/h1,3-5,7-8H,2,6H2,(H,22,23)(H,24,25)(H2,19,20,21,26)
InChIKey: YHAXTIUEVFSNHJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)C1=C(CCc2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O)O)cc2cc3
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)O
Name:5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3991052
ZINC: ZINC000098209561
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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