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H6B : Summary

Code

H6B

One-letter code

X

Molecule name

(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid

Formula

C8 H13 N O5

Formal charge

0

Molecular weight

203.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1[CH]2[CH](O)[CH](O)[CH](O)[CH]([CH]12)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CN1C2C1C(C(C(C2C(=O)O)O)O)O
Canonical SMILES CACTVS 3.385 CN1[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@@H]12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@@H]2C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C8H13NO5/c1-9-3-2(8(13)14)5(10)7(12)6(11)4(3)9/h2-7,10-12H,1H3,(H,13,14)/t2-,3-,4-,5-,6+,7+,9+/m1/s1

IUPAC InChI key

UUIBNQLYUYNUOZ-FKAYCGLJSA-N
H6B

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-16

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned