PDB Chemical Component DAF

Ideal Model

Chemical Description

Name 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-5-ENYL)AMINO)FRUCTOSE
Formula C13 H23 N O7
Formal charge 0
Molecular weight 305.324 g/mol
Component type D-SACCHARIDE

Chemical features

Atom count 44
Chiral atom count 8
Chiral atoms C2 C3 C4 C5 C1H C2H C3H C4H
Bond count 45
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 1,5-anhydro-4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucitol
Systematic name (OpenEye OEToolkits) (1S,2S,6S)-6-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyl-oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

Chemical Descriptors

Stereo SMILES (CACTVS) C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O
SMILES (CACTVS) C[CH]1OC[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O
Stereo SMILES (OpenEye) C[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)N[C@H]2C=C(C([C@@H]([C@H]2O)O)O)CO
InChI descriptor InChI=1/C13H23NO7/c1-5-9(12(19)8(16)4-21-5)14-7-2-6(3-15)10(17)13(20)11(7)18/h2,5,7-20H,3-4H2,1H3/t5-,7+,8+,9-,10-,11+,12-,13+/m1/s1
InChIKey descriptor LTAGIBUDYBSPEG-NMGVBIOTBY

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 1BG9
Processing site RCSB