Chemical Components in the PDB

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OA4 : Summary

Code

OA4

One-letter code

X

Molecule name

5-methyl-6-phenylquinazoline-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 10.04 5-methyl-6-phenylquinazoline-2,4-diamine
OpenEye OEToolkits 1.6.1 5-methyl-6-phenyl-quinazoline-2,4-diamine

Formula

C15 H14 N4

Formal charge

0

Molecular weight

250.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n3c1c(c(c(cc1)c2ccccc2)C)c(nc3N)N
SMILES CACTVS 3.352 Cc1c(ccc2nc(N)nc(N)c12)c3ccccc3
SMILES OpenEye OEToolkits 1.6.1 Cc1c(ccc2c1c(nc(n2)N)N)c3ccccc3
Canonical SMILES CACTVS 3.352 Cc1c(ccc2nc(N)nc(N)c12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1c(ccc2c1c(nc(n2)N)N)c3ccccc3

IUPAC InChI

InChI=1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)

IUPAC InChI key

HUCOXWPHDFINIW-UHFFFAOYSA-N
OA4

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned