Chemical Components in the PDB

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9GN : Summary

Code

9GN

One-letter code

X

Molecule name

3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid

Formula

C14 H14 I N O3 S

Formal charge

0

Molecular weight

403.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2
SMILES OpenEye OEToolkits 2.0.6 CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O
Canonical SMILES CACTVS 3.385 CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O

IUPAC InChI

InChI=1S/C14H14INO3S/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19)

IUPAC InChI key

IUCGBTPKFYQLQH-UHFFFAOYSA-N
9GN

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-18

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned