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BioLiP

PDB CCD ID: W7H
Number of entries in BioLiP: 2
Chemical formula: C17 H14 N2 O4
InChI: InChI=1S/C17H14N2O4/c20-15-13(14(16(21)22)18-17(23)19-15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,6,8H2,(H,21,22)(H2,18,19,20,23)
InChIKey: KSYLGIQAFNZWOO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc3
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O
CACTVS 3.370OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)NC(=O)N1
Name:5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3991249
ZINC: ZINC000098209559
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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