BioLiP

PDB

BioLiP

PDB CCD ID:

XEX

Number of entries in BioLiP:

Chemical formula:

C23 H26 Br F2 N3 O4

InChI:

InChI=1S/C23H26BrF2N3O4/c1-27-20(30)10-18(15-5-3-7-17(24)9-15)28-21(31)12-33-22-16(6-4-8-19(22)32-2)11-29-13-23(25,26)14-29/h3-9,18H,10-14H2,1-2H3,(H,27,30)(H,28,31)

InChIKey:

ZCNFIGVPVKJBLS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1cccc(c1)C(CC(=O)NC)NC(=O)COc1c(cccc1CN1CC(F)(F)C1)OC
OpenEye OEToolkits 2.0.7	CNC(=O)CC(c1cccc(c1)Br)NC(=O)COc2c(cccc2OC)CN3CC(C3)(F)F
CACTVS 3.385	CNC(=O)C[CH](NC(=O)COc1c(CN2CC(F)(F)C2)cccc1OC)c3cccc(Br)c3
OpenEye OEToolkits 2.0.7	CNC(=O)C[C@@H](c1cccc(c1)Br)NC(=O)COc2c(cccc2OC)CN3CC(C3)(F)F
CACTVS 3.385	CNC(=O)C[C@H](NC(=O)COc1c(CN2CC(F)(F)C2)cccc1OC)c3cccc(Br)c3

Name:

(3R)-3-(3-bromophenyl)-3-(2-{2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy}acetamido)-N-methylpropanamide

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).