Chemical Components in the PDB

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CWX : Summary

Code

CWX

One-letter code

X

Molecule name

4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4'-(alpha-D-glucopyranosyloxy)-N-methylbiphenyl-4-sulfonamide
OpenEye OEToolkits 1.7.6 4-[4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]-N-methyl-benzenesulfonamide

Formula

C19 H23 N O8 S

Formal charge

0

Molecular weight

425.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC)c1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)cc3
SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(cc1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2
SMILES OpenEye OEToolkits 1.7.6 CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(cc1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C19H23NO8S/c1-20-29(25,26)14-8-4-12(5-9-14)11-2-6-13(7-3-11)27-19-18(24)17(23)16(22)15(10-21)28-19/h2-9,15-24H,10H2,1H3/t15-,16-,17+,18-,19+/m1/s1

IUPAC InChI key

CVQPQNFDTNLHAE-FQBWVUSXSA-N
CWX

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-10

Last modified at

2015-02-20

Status

Released

Obsoleted

Not Assigned