PDB Chemical Component DAN

Ideal Model

Chemical Description

Name 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
Formula C11 H17 N O8
Formal charge 0
Molecular weight 291.255 g/mol
Component type NON-POLYMER

Chemical features

Atom count 37
Chiral atom count 5
Chiral atoms C4 C5 C6 C7 C8
Bond count 37
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid
Systematic name (OpenEye OEToolkits) (4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid

Chemical Descriptors

Stereo SMILES (CACTVS) CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
SMILES (CACTVS) CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
Stereo SMILES (OpenEye) CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O
InChI descriptor InChI=1/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1/f/h12,18H
InChIKey descriptor JINJZWSZQKHCIP-CFKAJXSADO

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 2SIM
Processing site RCSB