Chemical Components in the PDB

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CGT : Summary

Code

CGT

One-letter code

X

Molecule name

CARBA-GLUCOTROPAEOLIN

Synonyms

(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl (1Z)-2-phenyl-N-(sulfooxy)ethanimidothioate
OpenEye OEToolkits 1.5.0 [[2-phenyl-1-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-ethylidene]amino] hydrogen sulfate

Formula

C15 H21 N O8 S2

Formal charge

0

Molecular weight

407.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)O\N=C(/SC1CC(C(O)C(O)C1O)CO)Cc2ccccc2
SMILES CACTVS 3.341 OC[CH]1C[CH](SC(Cc2ccccc2)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(=NOS(=O)(=O)O)SC2CC(C(C(C2O)O)O)CO
Canonical SMILES CACTVS 3.341 OC[C@H]1C[C@@H](S\C(Cc2ccccc2)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C/C(=N/OS(=O)(=O)O)/S[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO

IUPAC InChI

InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1

IUPAC InChI key

LZDZCEOFJWRJIA-GGASBGQWSA-N
CGT

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned