BioLiP

PDB

BioLiP

PDB CCD ID:

A1BWC

Number of entries in BioLiP:

Chemical formula:

C22 H22 F5 N5 O3

InChI:

InChI=1S/C22H22F5N5O3/c23-15-10-13(31-21(33)29-3-1-5-32-6-8-34-9-7-32)11-16(24)19(15)35-17-2-4-28-20-18(17)14(12-30-20)22(25,26)27/h2,4,10-12H,1,3,5-9H2,(H,28,30)(H2,29,31,33)

InChIKey:

DYJKKWARNHEHJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cnc2c(c1Oc3c(cc(cc3F)NC(=O)NCCCN4CCOCC4)F)c(c[nH]2)C(F)(F)F
CACTVS 3.385	Fc1cc(NC(=O)NCCCN2CCOCC2)cc(F)c1Oc3ccnc4[nH]cc(c34)C(F)(F)F
ACDLabs 14.52	FC(F)(F)c1c[NH]c2nccc(Oc3c(F)cc(cc3F)NC(=O)NCCCN3CCOCC3)c21

Name:

N-(3,5-difluoro-4-{[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-N'-[3-(morpholin-4-yl)propyl]urea

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).