Chemical Components in the PDB

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4YO : Summary

Code

4YO

One-letter code

X

Molecule name

6-bromo-3,4-dihydroquinoxalin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-bromo-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits 1.9.2 6-bromanyl-3,4-dihydro-1H-quinoxalin-2-one

Formula

C8 H7 Br N2 O

Formal charge

0

Molecular weight

227.058 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2CNc1cc(Br)ccc1N2
SMILES CACTVS 3.385 Brc1ccc2NC(=O)CNc2c1
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1Br)NCC(=O)N2
Canonical SMILES CACTVS 3.385 Brc1ccc2NC(=O)CNc2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1Br)NCC(=O)N2

IUPAC InChI

InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-3,10H,4H2,(H,11,12)

IUPAC InChI key

AFHCUZXZHPMRQJ-UHFFFAOYSA-N
4YO

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-25

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned