Chemical Components in the PDB

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0H0 : Summary

Code

0H0

One-letter code

X

Molecule name

Carbohydrate component from a pentavalent N-acetylneuraminic acid conjugate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-butoxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

Formula

C15 H27 N O9

Formal charge

0

Molecular weight

365.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCOC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O
Canonical SMILES CACTVS 3.385 CCCCO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O

IUPAC InChI

InChI=1S/C15H27NO9/c1-3-4-5-24-15(14(22)23)6-9(19)11(16-8(2)18)13(25-15)12(21)10(20)7-17/h9-13,17,19-21H,3-7H2,1-2H3,(H,16,18)(H,22,23)/t9-,10+,11+,12+,13+,15+/m0/s1

IUPAC InChI key

HDYHZAZYSDVKLZ-FSTWUICMSA-N
0H0

wwPDB Information

Atom count

52 (25 without Hydrogen)

Polymer type

Saccharide

Type description

saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

SIA

Defined at

2021-06-05

Last modified at

2021-10-08

Status

Released

Obsoleted

Not Assigned