Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ZH8 : Summary

Code

ZH8

One-letter code

X

Molecule name

~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[(4-oxidanylidene-3~{H}-pyrido[1,2-a]pyrimidin-2-yl)methoxy]oxan-3-yl]ethanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-oxo-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[(4-oxidanylidene-3~{H}-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methoxy]oxan-3-yl]ethanamide

Formula

C17 H22 N3 O7

Formal charge

1

Molecular weight

380.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)NC1C(O)C(O)C(CO)OC1OCC=1CC(=O)[n+]2ccccc2N=1
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCC2=Nc3cccc[n+]3C(=O)C2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1C(C(C(OC1OCC2=Nc3cccc[n+]3C(=O)C2)CO)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC2=Nc3cccc[n+]3C(=O)C2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC2=Nc3cccc[n+]3C(=O)C2)CO)O)O

IUPAC InChI

InChI=1S/C17H21N3O7/c1-9(22)18-14-16(25)15(24)11(7-21)27-17(14)26-8-10-6-13(23)20-5-3-2-4-12(20)19-10/h2-5,11,14-17,21,24-25H,6-8H2,1H3/p+1/t11-,14-,15-,16-,17-/m1/s1

IUPAC InChI key

IMUQPAHFXRVTMB-JSPVNYKOSA-O
ZH8

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-10

Last modified at

2023-05-19

Status

Released

Obsoleted

Not Assigned