Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N33 : Summary

Code

N33

One-letter code

X

Molecule name

(2S,3R,4R,5S,6R)-3-AMINO-4-({[(2S,3R,4R,5S,6R)-3-AMINO-2-{[(1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYL]OXY}-5-HYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-4-YL]OXY}METHOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,5-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R,4R,5S,6R)-3-amino-4-({[(2S,3R,4R,5S,6R)-3-amino-2-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}methoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diol (non-preferred name)
OpenEye OEToolkits 1.5.0 (2S,3R,4R,5S,6R)-3-amino-4-[[(2S,3R,4R,5S,6R)-3-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethoxy]-6-(hydroxymethyl)oxane-2,5-diol

Formula

C19 H38 N4 O12

Formal charge

0

Molecular weight

514.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(C1C(O)C(O)C(N)CC1N)C3OC(C(O)C(OCOC2C(N)C(O)OC(CO)C2O)C3N)CO
SMILES CACTVS 3.341 N[CH]1C[CH](N)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCO[CH]3[CH](N)[CH](O)O[CH](CO)[CH]3O)[CH]2N)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)OCOC3C(C(OC(C3O)CO)O)N)N)O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCO[C@@H]3[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]3O)[C@H]2N)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OCO[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O)N)N)O)O)N

IUPAC InChI

InChI=1S/C19H38N4O12/c20-5-1-6(21)15(14(29)11(5)26)35-19-10(23)17(13(28)8(3-25)34-19)32-4-31-16-9(22)18(30)33-7(2-24)12(16)27/h5-19,24-30H,1-4,20-23H2/t5-,6+,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17-,18+,19-/m1/s1

IUPAC InChI key

BKAACSMFIQVWGC-LZHQQFSOSA-N
N33

wwPDB Information

Atom count

73 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned