Chemical Components in the PDB

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5G2 : Summary

Code

5G2

One-letter code

X

Molecule name

3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione
OpenEye OEToolkits 2.0.4 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)-1,1-bis(oxidanylidene)thiophen-3-yl]phenol

Formula

C16 H10 Cl2 O4 S

Formal charge

0

Molecular weight

369.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=1S(C=C(C=1c2c(Cl)cc(O)cc2)c3c(Cl)cc(O)cc3)(=O)=O
SMILES CACTVS 3.385 Oc1ccc(c(Cl)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3Cl
SMILES OpenEye OEToolkits 2.0.4 c1cc(c(cc1O)Cl)C2=CS(=O)(=O)C=C2c3ccc(cc3Cl)O
Canonical SMILES CACTVS 3.385 Oc1ccc(c(Cl)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(c(cc1O)Cl)C2=CS(=O)(=O)C=C2c3ccc(cc3Cl)O

IUPAC InChI

InChI=1S/C16H10Cl2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H

IUPAC InChI key

YAJJGZGGQSGJNJ-UHFFFAOYSA-N
5G2

wwPDB Information

Atom count

33 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-22

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned