Chemical Components in the PDB

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QGA : Summary

Code

QGA

One-letter code

X

Molecule name

1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOXY-D-ALLITOL

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(3-cyclohexylpropanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-allitol
OpenEye OEToolkits 1.5.0 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

Formula

C17 H33 N O7

Formal charge

0

Molecular weight

363.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCC1CCCCC1
SMILES CACTVS 3.341 OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1
SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.341 OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C17H33NO7/c19-9-8-18(10-13(21)16(24)17(25)14(22)11-20)15(23)7-6-12-4-2-1-3-5-12/h12-14,16-17,19-22,24-25H,1-11H2/t13-,14+,16-,17+/m0/s1

IUPAC InChI key

AHJZPLOICPCLQM-HDEZJCGLSA-N
QGA

wwPDB Information

Atom count

58 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned