BioLiP

PDB

BioLiP

PDB CCD ID:

KT9

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O3

InChI:

InChI=1S/C16H16N4O3/c1-10-2-12(5-13(3-10)23-16-6-15(22)20-16)19-14(21)4-11-7-17-9-18-8-11/h2-3,5,7-9,16H,4,6H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1

InChIKey:

BBXRTGNKDKIMPV-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cncnc3
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)O[C@H]2CC(=O)N2)NC(=O)Cc3cncnc3
CACTVS 3.385	Cc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC(=O)N3)c1
CACTVS 3.385	Cc1cc(NC(=O)Cc2cncnc2)cc(O[C@H]3CC(=O)N3)c1
ACDLabs 12.01	Cc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cncnc1

Name:

N-(3-methyl-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).