BioLiP

PDB

BioLiP

PDB CCD ID:

W7N

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O6

InChI:

InChI=1S/C20H19N3O6/c24-8-7-21-17(25)14-5-4-12-9-11(1-3-13(12)10-14)2-6-15-16(19(27)28)22-20(29)23-18(15)26/h1,3-5,9-10,24H,2,6-8H2,(H,21,25)(H,27,28)(H2,22,23,26,29)

InChIKey:

ZZSICYUMJCEEMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O)NCCO)cc2cc3
CACTVS 3.370	OCCNC(=O)c1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1
OpenEye OEToolkits 1.7.6	c1cc2cc(ccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)NCCO

Name:

5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL3990626

ZINC:

ZINC000098209565

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).