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BioLiP

PDB CCD ID: VRO
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N2 O5
InChI: InChI=1S/C14H14N2O5/c1-21-9-5-2-8(3-6-9)4-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-3,5-6H,4,7H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKey: XBHJLUPPMAQXSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(OC)cc2
CACTVS 3.370COc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
OpenEye OEToolkits 1.7.6COc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
Name:5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990078
ZINC: ZINC000095921325
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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