Chemical Components in the PDB

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J9W : Summary

Code

J9W

One-letter code

X

Molecule name

1,3-benzoxazine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1,3-benzoxazine-2,4-dione

Formula

C8 H5 N O3

Formal charge

0

Molecular weight

163.13 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC(=O)c2ccccc2O1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)NC(=O)O2
Canonical SMILES CACTVS 3.385 O=C1NC(=O)c2ccccc2O1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)NC(=O)O2

IUPAC InChI

InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)

IUPAC InChI key

OAYRYNVEFFWSHK-UHFFFAOYSA-N
J9W

wwPDB Information

Atom count

17 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-13

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned