Chemical Components in the PDB

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16F : Summary

Code

16F

One-letter code

X

Molecule name

N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine

Synonyms

3-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine
N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine
N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(2Z)-2-(3-hydroxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.0 1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

Formula

C14 H19 N3 O6 S

Formal charge

0

Molecular weight

357.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C\c2cccc(O)c2
SMILES CACTVS 3.370 OC[CH]1O[CH](NC(=S)NN=Cc2cccc(O)c2)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)O)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.370 OC[C@H]1O[C@@H](NC(=S)N\N=C/c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)O)/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C14H19N3O6S/c18-6-9-10(20)11(21)12(22)13(23-9)16-14(24)17-15-5-7-2-1-3-8(19)4-7/h1-5,9-13,18-22H,6H2,(H2,16,17,24)/b15-5-/t9-,10-,11+,12-,13-/m1/s1

IUPAC InChI key

FGOQDTKKNPWEBN-ARDSGTFASA-N
16F

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-30

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned