Chemical Components in the PDB

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M3J : Summary

Code

M3J

One-letter code

X

Molecule name

6-bromo-N~2~-phenylquinazoline-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-bromo-N~2~-phenylquinazoline-2,4-diamine
OpenEye OEToolkits 2.0.7 6-bromanyl-~{N}2-phenyl-quinazoline-2,4-diamine

Formula

C14 H11 Br N4

Formal charge

0

Molecular weight

315.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc(Nc2nc1ccc(Br)cc1c(N)n2)ccc3
SMILES CACTVS 3.385 Nc1nc(Nc2ccccc2)nc3ccc(Br)cc13
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br
Canonical SMILES CACTVS 3.385 Nc1nc(Nc2ccccc2)nc3ccc(Br)cc13
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br

IUPAC InChI

InChI=1S/C14H11BrN4/c15-9-6-7-12-11(8-9)13(16)19-14(18-12)17-10-4-2-1-3-5-10/h1-8H,(H3,16,17,18,19)

IUPAC InChI key

MPGNABXYXOGUGH-UHFFFAOYSA-N
M3J

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-20

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned