Chemical Components in the PDB

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FA6 : Summary

Code

FA6

One-letter code

X

Molecule name

3-HYDROXYIMINO QUINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3R,4R,5E)-1,3,4-trihydroxy-5-(hydroxyimino)cyclohexanecarboxylic acid
OpenEye OEToolkits 1.5.0 (1S,3R,4R,5E)-1,3,4-trihydroxy-5-hydroxyimino-cyclohexane-1-carboxylic acid

Formula

C7 H11 N O6

Formal charge

0

Molecular weight

205.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(O)CC(=N\O)/C(O)C(O)C1
SMILES CACTVS 3.341 ON=C1C[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(=NO)CC1(C(=O)O)O)O)O
Canonical SMILES CACTVS 3.341 O\N=C1/C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H](/C(=N/O)/C[C@]1(C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,7+/m1/s1

IUPAC InChI key

WASIBXJFRXJWAR-GKQOBJDDSA-N
FA6

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-06-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned