BioLiP

PDB

BioLiP

PDB CCD ID:

KXR

Number of entries in BioLiP:

Chemical formula:

C15 H13 F N4 O3

InChI:

InChI=1S/C15H13FN4O3/c16-10-2-11(4-12(3-10)23-15-5-14(22)20-15)19-13(21)1-9-6-17-8-18-7-9/h2-4,6-8,15H,1,5H2,(H,19,21)(H,20,22)/t15-/m0/s1

InChIKey:

SFHHIQYDZORTHQ-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC(=O)N3)c1
ACDLabs 12.01	Fc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cncnc1
OpenEye OEToolkits 2.0.7	c1c(cc(cc1OC2CC(=O)N2)F)NC(=O)Cc3cncnc3
OpenEye OEToolkits 2.0.7	c1c(cc(cc1O[C@H]2CC(=O)N2)F)NC(=O)Cc3cncnc3
CACTVS 3.385	Fc1cc(NC(=O)Cc2cncnc2)cc(O[C@H]3CC(=O)N3)c1

Name:

N-(3-fluoro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide

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).