Chemical Components in the PDB

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SUW : Summary

Code

SUW

One-letter code

X

Molecule name

ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 5-(acetylamino)-3,5,9-trideoxy-9-[(naphthalen-2-ylcarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.5.0 (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(naphthalen-2-ylcarbonylamino)propyl]-4-hydroxy-2-methoxy-oxane-2-carboxylic acid

Formula

C23 H28 N2 O9

Formal charge

0

Molecular weight

476.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2cc1ccccc1cc2)NCC(O)C(O)C3OC(OC)(C(=O)O)CC(O)C3NC(=O)C
SMILES CACTVS 3.341 CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)c2ccc3ccccc3c2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)OC)O
Canonical SMILES CACTVS 3.341 CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccc3ccccc3c2)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](CNC(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)OC)O

IUPAC InChI

InChI=1S/C23H28N2O9/c1-12(26)25-18-16(27)10-23(33-2,22(31)32)34-20(18)19(29)17(28)11-24-21(30)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,16-20,27-29H,10-11H2,1-2H3,(H,24,30)(H,25,26)(H,31,32)/t16-,17+,18+,19+,20+,23+/m0/s1

IUPAC InChI key

NCJJDBXUFQPTHE-GCIBVHORSA-N
SUW

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned