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BioLiP

PDB CCD ID: W88
Number of entries in BioLiP: 2
Chemical formula: C20 H18 N2 O6
InChI: InChI=1S/C20H18N2O6/c23-17-15(16(19(26)27)21-20(28)22-17)4-2-1-3-11-5-6-13-10-14(18(24)25)8-7-12(13)9-11/h5-10H,1-4H2,(H,24,25)(H,26,27)(H2,21,22,23,28)
InChIKey: DCZIJZIECAAXJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2ccc(C(=O)O)cc2cc3
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2cc1CCCCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)O
CACTVS 3.370OC(=O)C1=C(CCCCc2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1
Name:5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990161
ZINC: ZINC000098209573
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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