Chemical Components in the PDB

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2TB : Summary

Code

2TB

One-letter code

X

Molecule name

1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diaminium
OpenEye OEToolkits 1.5.0 [(1R,2S,4R,5S)-5-azaniumyl-2,3,4-trihydroxy-cyclohexyl]azanium

Formula

C6 H16 N2 O3

Formal charge

2

Molecular weight

164.203 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C([NH3+])CC(C(O)C1O)[NH3+]
SMILES CACTVS 3.341 [NH3+][CH]1C[CH]([NH3+])[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C(C1[NH3+])O)O)O)[NH3+]
Canonical SMILES CACTVS 3.341 [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O)O)O)[NH3+]

IUPAC InChI

InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6-

IUPAC InChI key

DTFAJAKTSMLKAT-JDCCYXBGSA-P
2TB

wwPDB Information

Atom count

27 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned