BioLiP

PDB

BioLiP

PDB CCD ID:

XL5

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl2 F N4 O4

InChI:

InChI=1S/C22H21Cl2FN4O4/c1-4-18(30)28-15-7-5-6-14(25)21(15)29-22-26-9-12(10-27-22)33-11-13-19(23)16(31-2)8-17(32-3)20(13)24/h5-10H,4,11H2,1-3H3,(H,28,30)(H,26,27,29)

InChIKey:

QQZLOGCMIZJHHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)F
ACDLabs 12.01	c1(c(c(c(Cl)c(OC)c1)COc3cnc(Nc2c(cccc2NC(CC)=O)F)nc3)Cl)OC
CACTVS 3.385	CCC(=O)Nc1cccc(F)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2

Name:

N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide

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).