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IF6 : Summary

Code

IF6

One-letter code

X

Molecule name

(1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY-

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (1S,2R,3S,4S,5S,6R)-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid; hydrogen

Formula

C15 H29 N4 O6

Formal charge

0

Molecular weight

361.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O)[CH]([CH](NCCCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 [H].C(CCCCN=[N+]=[N-])CCCNC1C(C(C(C(C1O)O)O)O)C(=O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NCCCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H].C(CCCCN=[N+]=[N-])CCCN[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)C(=O)O

IUPAC InChI

InChI=1S/C15H28N4O6.H2/c16-19-18-8-6-4-2-1-3-5-7-17-10-9(15(24)25)11(20)13(22)14(23)12(10)21;/h9-14,17,20-23H,1-8H2,(H,24,25);1H/t9-,10+,11+,12-,13-,14-;/m0./s1

IUPAC InChI key

QBQNFUQENFYCMG-GCWNQAICSA-N
IF6

wwPDB Information

Atom count

54 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-22

Last modified at

2017-04-07

Status

Released

Obsoleted

Not Assigned