BioLiP

PDB

BioLiP

PDB CCD ID:

506

Number of entries in BioLiP:

Chemical formula:

C21 H15 F2 N3 O4

InChI:

InChI=1S/C21H15F2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+

InChIKey:

USRHSVZSPKDGMT-OWOJBTEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#C\C=C\c3cc(Oc2ccc(F)cc2OCCN1C=CC(=O)NC1=O)cc(F)c3
OpenEye OEToolkits 1.7.6	c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)C=CC#N
CACTVS 3.370	Fc1ccc(Oc2cc(F)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
CACTVS 3.370	Fc1ccc(Oc2cc(F)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1
OpenEye OEToolkits 1.7.6	c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N

Name:

(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile

ChEMBL:

CHEMBL1923492

ZINC:

ZINC000073196331

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).