Chemical Components in the PDB

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15E : Summary

Code

15E

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
OpenEye OEToolkits 1.7.6 6-bromanyl-3-methyl-1,4-dihydroquinazolin-2-one

Formula

C9 H9 Br N2 O

Formal charge

0

Molecular weight

241.085 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc2NC(=O)N(Cc2c1)C
SMILES CACTVS 3.370 CN1Cc2cc(Br)ccc2NC1=O
SMILES OpenEye OEToolkits 1.7.6 CN1Cc2cc(ccc2NC1=O)Br
Canonical SMILES CACTVS 3.370 CN1Cc2cc(Br)ccc2NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1Cc2cc(ccc2NC1=O)Br

IUPAC InChI

InChI=1S/C9H9BrN2O/c1-12-5-6-4-7(10)2-3-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13)

IUPAC InChI key

FZPAKYJRNKYQBY-UHFFFAOYSA-N
15E

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-11

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned