Chemical Components in the PDB

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SLB : Summary

Code

SLB

One-letter code

X

Molecule name

N-acetyl-beta-neuraminic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(acetylamino)-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
OpenEye OEToolkits 1.5.0 (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Formula

C11 H19 N O9

Formal charge

0

Molecular weight

309.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 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)O

IUPAC InChI

InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1

IUPAC InChI key

SQVRNKJHWKZAKO-PFQGKNLYSA-N
SLB

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2001-04-20

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned