Chemical Components in the PDB

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25F : Summary

Code

25F

One-letter code

X

Molecule name

2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-bromophenyl)quinazolin-4(3H)-one
OpenEye OEToolkits 1.7.6 2-(4-bromophenyl)-3H-quinazolin-4-one

Formula

C14 H9 Br N2 O

Formal charge

0

Molecular weight

301.138 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
SMILES CACTVS 3.370 Brc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)Br
Canonical SMILES CACTVS 3.370 Brc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)Br

IUPAC InChI

InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)

IUPAC InChI key

NRCCYFAMXZIJSC-UHFFFAOYSA-N
25F

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-20

Last modified at

2013-10-25

Status

Released

Obsoleted

Not Assigned