Chemical Components in the PDB

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9OE : Summary

Code

9OE

One-letter code

X

Molecule name

(5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one

Formula

C11 H10 N2 O3 S

Formal charge

0

Molecular weight

250.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(ccc1O)C=C2SC(=O)N=C2N
SMILES OpenEye OEToolkits 2.0.6 COc1cc(ccc1O)C=C2C(=NC(=O)S2)N
Canonical SMILES CACTVS 3.385 COc1cc(ccc1O)/C=C/2SC(=O)N=C/2N
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(ccc1O)/C=C\2/C(=NC(=O)S2)N

IUPAC InChI

InChI=1S/C11H10N2O3S/c1-16-8-4-6(2-3-7(8)14)5-9-10(12)13-11(15)17-9/h2-5,14H,1H3,(H2,12,13,15)/b9-5-

IUPAC InChI key

QXUJSIBXSHADES-UITAMQMPSA-N
9OE

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-16

Last modified at

2018-06-22

Status

Released

Obsoleted

Not Assigned