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7D2 : Summary

Code

7D2

One-letter code

X

Molecule name

(1~{R},2~{S},3~{S},4~{S},5~{S},6~{S})-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4,5-tetrol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{R},2~{S},3~{S},4~{S},5~{S},6~{S})-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4,5-tetrol

Formula

C8 H14 O5

Formal charge

0

Molecular weight

190.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[C]12C[CH]1[CH](O)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 2.0.6 C1C2C1(C(C(C(C2O)O)O)O)CO
Canonical SMILES CACTVS 3.385 OC[C@@]12C[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1[C@H]2[C@@]1([C@@H]([C@@H]([C@H]([C@H]2O)O)O)O)CO

IUPAC InChI

InChI=1S/C8H14O5/c9-2-8-1-3(8)4(10)5(11)6(12)7(8)13/h3-7,9-13H,1-2H2/t3-,4+,5+,6-,7-,8+/m1/s1

IUPAC InChI key

ULOOKVKTDMQWTG-JMELQFKFSA-N
7D2

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-07

Last modified at

2016-11-04

Status

Released

Obsoleted

Not Assigned