Chemical Components in the PDB

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5N6 : Summary

Code

5N6

One-letter code

X

Molecule name

9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid

Synonyms

(2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-3-acetyloxy-1,2-bis(oxidanyl)propyl]-2,4-bis(oxidanyl)oxane-2-ca rboxylic acid
9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosonic acid
9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid
9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-3-acetyloxy-1,2-bis(oxidanyl)propyl]-2,4-bis(oxidanyl)oxane-2-ca rboxylic acid

Formula

C13 H21 N O10

Formal charge

0

Molecular weight

351.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)COC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O)O

IUPAC InChI

InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13+/m0/s1

IUPAC InChI key

NYWZBRWKDRMPAS-CTAKWSDESA-N
5N6

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

SIA

Defined at

2015-10-27

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned