BioLiP

PDB

BioLiP

PDB CCD ID:

UO4

Number of entries in BioLiP:

Chemical formula:

C28 H25 N3 O4

InChI:

InChI=1S/C28H25N3O4/c1-18-23-15-20(17-29)8-9-22(23)21(14-19-6-7-19)16-26(18)35-25-5-3-2-4-24(25)34-13-12-31-11-10-27(32)30-28(31)33/h2-5,8-11,15-16,19H,6-7,12-14H2,1H3,(H,30,32,33)

InChIKey:

VAFJQCGXOLTBQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N
OpenEye OEToolkits 2.0.7	Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N
ACDLabs 12.01	c1c(c(ccc1)Oc3c(C)c2cc(C#N)ccc2c(c3)CC4CC4)OCCN5C=CC(NC5=O)=O

Name:

5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile

ChEMBL:

CHEMBL3985848

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).