BioLiP

PDB

BioLiP

PDB CCD ID:

A1JES

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O3

InChI:

InChI=1S/C16H20N2O3/c17-10-16-14(19)7-6-13(20-16)8-12-9-15(21-18-12)11-4-2-1-3-5-11/h1-5,9,13-14,16,19H,6-8,10,17H2/t13-,14+,16-/m1/s1

InChIKey:

HXZCECCEJVDGJR-IJEWVQPXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(no2)CC3CCC(C(O3)CN)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(no2)C[C@@H]3CC[C@@H]([C@H](O3)CN)O
CACTVS 3.385	NC[CH]1O[CH](CC[CH]1O)Cc2cc(on2)c3ccccc3
CACTVS 3.385	NC[C@H]1O[C@@H](CC[C@@H]1O)Cc2cc(on2)c3ccccc3

Name:

(2~{R},3~{S},6~{S})-2-(aminomethyl)-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-3-ol

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).