Chemical Components in the PDB

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8WQ : Summary

Code

8WQ

One-letter code

X

Molecule name

(2~{S},3~{R},4~{R})-3-(carboxycarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S},3~{R},4~{R})-3-(carboxycarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylic acid

Formula

C7 H9 N O6

Formal charge

0

Molecular weight

203.149 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CN[CH]([CH]1C(=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1C(C(C(N1)C(=O)O)C(=O)C(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1CN[C@@H]([C@H]1C(=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1[C@@H]([C@@H]([C@H](N1)C(=O)O)C(=O)C(=O)O)O

IUPAC InChI

InChI=1S/C7H9NO6/c9-2-1-8-4(6(11)12)3(2)5(10)7(13)14/h2-4,8-9H,1H2,(H,11,12)(H,13,14)/t2-,3-,4-/m0/s1

IUPAC InChI key

XAWWSRPWEJXFEU-HZLVTQRSSA-N
8WQ

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-17

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned