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BioLiP

PDB CCD ID: 2RO
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N2 O4
InChI: InChI=1S/C17H20N2O4/c1-17(2,3)11-7-4-10(5-8-11)6-9-12-13(15(21)22)18-16(23)19-14(12)20/h4-5,7-8H,6,9H2,1-3H3,(H,21,22)(H2,18,19,20,23)
InChIKey: SSILBIHZUGTHHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
CACTVS 3.370CC(C)(C)c1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C(C)(C)C
Name:5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990817
ZINC: ZINC000095920973
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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