BioLiP

PDB

BioLiP

PDB CCD ID:

29A

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl F2 N3 O4

InChI:

InChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)

InChIKey:

XIPYKUQAZQIESI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1ccc(cc1N2C=NC(=C(C2=O)Cl)OCc3ccc(cc3F)F)C(=O)NCCO
CACTVS 3.370	Cc1ccc(cc1N2C=NC(=C(Cl)C2=O)OCc3ccc(F)cc3F)C(=O)NCCO
ACDLabs 12.01	Fc1ccc(c(F)c1)COC=3N=CN(c2c(ccc(C(=O)NCCO)c2)C)C(=O)C=3Cl

Name:

3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide

ChEMBL:

CHEMBL1738710

ZINC:

ZINC000038240313

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).