BioLiP

PDB

BioLiP

PDB CCD ID:

RBH

Number of entries in BioLiP:

Chemical formula:

C14 H27 N4 O9

InChI:

InChI=1S/C14H26N4O9/c15-18-16-1-2-24-3-4-25-5-6-26-8-10(20)17-11-9(7-19)27-14(23)13(22)12(11)21/h9,11-15,19,21-23H,1-8H2/p+1/t9-,11-,12+,13-,14-/m1/s1

InChIKey:

RPRHCZBAXXPRCX-RGCYKPLRSA-O

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1NC(=O)COCCOCCOCCN=[N+]=N
OpenEye OEToolkits 3.1.0.0	C(COCCOCCOCC(=O)N[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO)N=[N+]=N
CACTVS 3.385	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC(=O)COCCOCCOCCN=[N+]=N
OpenEye OEToolkits 3.1.0.0	C(COCCOCCOCC(=O)NC1C(OC(C(C1O)O)O)CO)N=[N+]=N

Name:

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

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).