BioLiP

PDB

BioLiP

PDB CCD ID:

LUC

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N3 O3

InChI:

InChI=1S/C17H16ClN3O3/c1-10-2-3-19-9-14(10)20-15(22)6-11-4-12(18)7-13(5-11)24-17-8-16(23)21-17/h2-5,7,9,17H,6,8H2,1H3,(H,20,22)(H,21,23)/t17-/m1/s1

InChIKey:

JCZDGTYSQGAPDN-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccncc1NC(=O)Cc2cc(Cl)cc(O[CH]3CC(=O)N3)c2
ACDLabs 12.01	Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)OC3CC(=O)N3
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)O[C@@H]3CC(=O)N3
CACTVS 3.385	Cc1ccncc1NC(=O)Cc2cc(Cl)cc(O[C@@H]3CC(=O)N3)c2

Name:

2-(3-chloro-5-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-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).