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RWI : Summary

Code

RWI

One-letter code

X

Molecule name

(2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranosyl}oxy)butanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranosyl}oxy)butanedioic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(oxidanylcarbamoylamino)oxan-2-yl]oxyb utanedioic acid

Formula

C11 H18 N2 O11

Formal charge

0

Molecular weight

354.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1C(O)C(O)C(CO)OC1OC(C(=O)O)CC(O)=O)NO
SMILES CACTVS 3.385 OC[CH]1O[CH](O[CH](CC(O)=O)C(O)=O)[CH](NC(=O)NO)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 C(C1C(C(C(C(O1)OC(CC(=O)O)C(=O)O)NC(=O)NO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](O[C@@H](CC(O)=O)C(O)=O)[C@H](NC(=O)NO)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)NO)O)O)O

IUPAC InChI

InChI=1S/C11H18N2O11/c14-2-4-7(17)8(18)6(12-11(21)13-22)10(24-4)23-3(9(19)20)1-5(15)16/h3-4,6-8,10,14,17-18,22H,1-2H2,(H,15,16)(H,19,20)(H2,12,13,21)/t3-,4+,6+,7+,8+,10-/m0/s1

IUPAC InChI key

QOPUTRBEPJZLTE-NKQVSKEESA-N
RWI

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

PA1

Defined at

2019-10-09

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned