BioLiP

PDB

BioLiP

PDB CCD ID:

A1BUX

Number of entries in BioLiP:

Chemical formula:

C17 H21 N O4

InChI:

InChI=1S/C17H21NO4/c19-16(13-6-2-1-3-7-13)18-10-5-4-8-15(18)17(20)22-14-9-11-21-12-14/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m1/s1

InChIKey:

VDKXVYGHWLJSQC-HUUCEWRRSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(OC1CCOC1)C1CCCCN1C(=O)c1ccccc1
CACTVS 3.385	O=C(O[C@@H]1CCOC1)[C@H]2CCCCN2C(=O)c3ccccc3
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(=O)N2CCCCC2C(=O)OC3CCOC3
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(=O)N2CCCC[C@@H]2C(=O)O[C@@H]3CCOC3
CACTVS 3.385	O=C(O[CH]1CCOC1)[CH]2CCCCN2C(=O)c3ccccc3

Name:

(3R)-oxolan-3-yl (2R)-1-benzoylpiperidine-2-carboxylate

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).