BioLiP

PDB

BioLiP

PDB CCD ID:

W86

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O6

InChI:

InChI=1S/C17H18N2O6/c1-25-16(23)11-8-6-10(7-9-11)4-2-3-5-12-13(15(21)22)18-17(24)19-14(12)20/h6-9H,2-5H2,1H3,(H,21,22)(H2,18,19,20,24)

InChIKey:

PWNZPCSVTUHWKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C(=O)O
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc2ccc(C(=O)OC)cc2
CACTVS 3.370	COC(=O)c1ccc(CCCCC2=C(NC(=O)NC2=O)C(O)=O)cc1

Name:

5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL3991171

ZINC:

ZINC000098209571

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).