BioLiP

PDB

BioLiP

PDB CCD ID:

JNB

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O6

InChI:

InChI=1S/C19H21NO6/c21-10-14-15(22)16(23)17(24)19(26-14)20-18(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-17,19,21-24H,10H2,(H,20,25)/t14-,15-,16+,17-,19-/m1/s1

InChIKey:

FEGAJDJNSVSMNR-OGJJZOIMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(cc2)C(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385	OC[CH]1O[CH](NC(=O)c2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(C(C(C(O3)CO)O)O)O
CACTVS 3.385	OC[C@H]1O[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O

Name:

~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide

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).