Chemical Components in the PDB

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9GH : Summary

Code

9GH

One-letter code

X

Molecule name

2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid

Formula

C16 H16 I N3 O3 S

Formal charge

0

Molecular weight

457.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3
SMILES OpenEye OEToolkits 2.0.6 CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O
Canonical SMILES CACTVS 3.385 CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O

IUPAC InChI

InChI=1S/C16H16IN3O3S/c1-3-19(4-2)16-18-11-9(15(22)23)13(21)10(17)12(14(11)24-16)20-7-5-6-8-20/h5-8,21H,3-4H2,1-2H3,(H,22,23)

IUPAC InChI key

SEBJATZOIHUGAU-UHFFFAOYSA-N
9GH

wwPDB Information

Atom count

40 (24 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