Chemical Components in the PDB

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MUS : Summary

Code

MUS

One-letter code

X

Molecule name

4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDEOXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID

Synonyms

METHYLUMBELLIFERYL SIALIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methyl-2-oxo-2H-chromen-7-yl 5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.5.0 (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Formula

C21 H25 N O11

Formal charge

0

Molecular weight

467.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3Oc2c(ccc(OC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(=O)O)c2)C(=C3)C
SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=O)Oc2c1ccc(c2)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=O)Oc2c1ccc(c2)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O

IUPAC InChI

InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18+,19+,21+/m0/s1

IUPAC InChI key

KKDWIUJBUSOPGC-GKHMPSLRSA-N
MUS

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned