SEQ2FUN

BioLiP

PDB CCD ID: W7P
Number of entries in BioLiP: 2
Chemical formula: C14 H12 N2 O6
InChI: InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-2,4-5H,3,6H2,(H,18,19)(H,20,21)(H2,15,16,17,22)
InChIKey: PNLOMGJPSAQPET-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(C(=O)O)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)C(=O)O
CACTVS 3.370OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(=O)NC(=O)N1
Name:5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990818
ZINC: ZINC000098209567
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).