Chemical Components in the PDB

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6OI : Summary

Code

6OI

One-letter code

X

Molecule name

(2S,5S,6S)-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},5~{S},6~{S})-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid

Formula

C7 H16 N2 O7 S

Formal charge

0

Molecular weight

272.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CO[S](O)(=O)=O)[CH](O)CC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CC(C(=O)O)N)C(C(COS(=O)(=O)O)N)O
Canonical SMILES CACTVS 3.385 N[C@@H](CO[S](O)(=O)=O)[C@@H](O)CC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(C[C@@H](C(=O)O)N)[C@@H]([C@H](COS(=O)(=O)O)N)O

IUPAC InChI

InChI=1S/C7H16N2O7S/c8-4(7(11)12)1-2-6(10)5(9)3-16-17(13,14)15/h4-6,10H,1-3,8-9H2,(H,11,12)(H,13,14,15)/t4-,5-,6-/m0/s1

IUPAC InChI key

BPMKRAHMRLMOPA-ZLUOBGJFSA-N
6OI

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-16

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned