Chemical Components in the PDB

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GII : Summary

Code

GII

One-letter code

X

Molecule name

(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{R},5~{S})-1-[6-[(4-azido-2-nitro-phenyl)amino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Formula

C18 H28 N6 O6

Formal charge

0

Molecular weight

424.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NCCCCCCN1CC(O)C(O)C(O)C1CO
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-]
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCCN2CC(C(C(C2CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O

IUPAC InChI

InChI=1S/C18H28N6O6/c19-22-21-12-5-6-13(14(9-12)24(29)30)20-7-3-1-2-4-8-23-10-16(26)18(28)17(27)15(23)11-25/h5-6,9,15-18,20,25-28H,1-4,7-8,10-11H2/t15-,16+,17-,18-/m1/s1

IUPAC InChI key

WSZFAXCTHDAHNX-XMTFNYHQSA-N
GII

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-24

Last modified at

2022-04-29

Status

Released

Obsoleted

Not Assigned