Chemical Components in the PDB

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TB8 : Summary

Code

TB8

One-letter code

X

Molecule name

(~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide

Formula

C9 H8 Cl N O2

Formal charge

0

Molecular weight

197.618 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ONC(=O)C=Cc1ccccc1Cl
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C=CC(=O)NO)Cl
Canonical SMILES CACTVS 3.385 ONC(=O)\C=C\c1ccccc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)/C=C/C(=O)NO)Cl

IUPAC InChI

InChI=1S/C9H8ClNO2/c10-8-4-2-1-3-7(8)5-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-5+

IUPAC InChI key

HMGPSDPNANTYKH-AATRIKPKSA-N
TB8

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-27

Last modified at

2018-08-10

Status

Released

Obsoleted

Not Assigned