SEQ2FUN

BioLiP

PDB CCD ID: ROE
Number of entries in BioLiP: 2
Chemical formula: C18 H16 N2 O5
InChI: InChI=1S/C18H16N2O5/c1-25-13-6-5-11-8-10(2-4-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24)
InChIKey: ZJUCWZAIRHXMFM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)cc2cc3
OpenEye OEToolkits 1.7.6COc1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O
Name:5-[2-(6-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990079
ZINC: ZINC000095921336
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).