BioLiP

PDB

BioLiP

PDB CCD ID:

A1C2Z

Number of entries in BioLiP:

Chemical formula:

C26 H31 N3 O5

InChI:

InChI=1S/C26H31N3O5/c1-2-23(30)28-26(11-13-33-14-12-26)20-7-6-8-21(15-20)27-24(31)25(32)29-16-19(17-29)18-34-22-9-4-3-5-10-22/h3-10,15,19H,2,11-14,16-18H2,1H3,(H,27,31)(H,28,30)

InChIKey:

URXROTPXMQQXBT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(NC1(CCOCC1)c1cccc(NC(=O)C(=O)N2CC(COc3ccccc3)C2)c1)CC
CACTVS 3.385	CCC(=O)NC1(CCOCC1)c2cccc(NC(=O)C(=O)N3CC(COc4ccccc4)C3)c2
OpenEye OEToolkits 3.1.0.0	CCC(=O)NC1(CCOCC1)c2cccc(c2)NC(=O)C(=O)N3CC(C3)COc4ccccc4

Name:

N-[4-(3-{2-oxo-2-[3-(phenoxymethyl)azetidin-1-yl]acetamido}phenyl)oxan-4-yl]propanamide;
N-[4-(3-{2-oxo-2-[3-(phenoxymethyl)azetidin-1-yl]acetamido}phenyl)oxan-4-yl]prop-2-enamide bound form

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).