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BioLiP

PDB CCD ID: W87
Number of entries in BioLiP: 2
Chemical formula: C21 H20 N2 O6
InChI: InChI=1S/C21H20N2O6/c1-29-20(27)15-8-4-6-13-11-12(9-10-14(13)15)5-2-3-7-16-17(19(25)26)22-21(28)23-18(16)24/h4,6,8-11H,2-3,5,7H2,1H3,(H,25,26)(H2,22,23,24,28)
InChIKey: ILXUNLFRSXVJJZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2cccc(C(=O)OC)c2cc3
OpenEye OEToolkits 1.7.6COC(=O)c1cccc2c1ccc(c2)CCCCC3=C(NC(=O)NC3=O)C(=O)O
CACTVS 3.370COC(=O)c1cccc2cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12
Name:5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990285
ZINC: ZINC000098209572
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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