Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8TW : Summary

Code

8TW

One-letter code

X

Molecule name

(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid

Formula

C7 H8 Cl2 O4 S

Formal charge

0

Molecular weight

259.107 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH]1C=[SH][CH]2[CH]1C(O)(O)C2(Cl)Cl
SMILES OpenEye OEToolkits 2.0.6 C1=SC2C(C1C(=O)O)C(C2(Cl)Cl)(O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1C=[SH][C@H]2[C@@H]1C(O)(O)C2(Cl)Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 C1=S[C@H]2[C@@H]([C@@H]1C(=O)O)C(C2(Cl)Cl)(O)O

IUPAC InChI

InChI=1S/C7H8Cl2O4S/c8-6(9)4-3(7(6,12)13)2(1-14-4)5(10)11/h1-4,12-14H,(H,10,11)/t2-,3-,4+/m1/s1

IUPAC InChI key

CYWQDVFNRSXKKZ-JJYYJPOSSA-N
8TW

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-08

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned