BioLiP

PDB

BioLiP

PDB CCD ID:

UMV

Number of entries in BioLiP:

Chemical formula:

C27 H23 N3 O6

InChI:

InChI=1S/C27H23N3O6/c1-17-21-13-18(16-28)7-8-20(21)19(15-26(32)34-2)14-24(17)36-23-6-4-3-5-22(23)35-12-11-30-10-9-25(31)29-27(30)33/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31,33)

InChIKey:

NMVRVCAJVLRWGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3c(c(Oc2c(C)c1cc(C#N)ccc1c(c2)CC(=O)OC)ccc3)OCCN4C=CC(NC4=O)=O
OpenEye OEToolkits 2.0.7	Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)OC)C#N
CACTVS 3.385	COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N

Name:

methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate

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).