Chemical Components in the PDB

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0EC : Summary

Code

0EC

One-letter code

X

Molecule name

6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
OpenEye OEToolkits 1.7.6 6,7-dimethoxy-2-piperazin-1-yl-quinazolin-4-amine

Formula

C14 H19 N5 O2

Formal charge

0

Molecular weight

289.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)c3c(nc1N2CCNCC2)cc(OC)c(OC)c3
SMILES CACTVS 3.370 COc1cc2nc(nc(N)c2cc1OC)N3CCNCC3
SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1OC)nc(nc2N)N3CCNCC3
Canonical SMILES CACTVS 3.370 COc1cc2nc(nc(N)c2cc1OC)N3CCNCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1OC)nc(nc2N)N3CCNCC3

IUPAC InChI

InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)

IUPAC InChI key

APKHJGDGWQDBGM-UHFFFAOYSA-N
0EC

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-02

Last modified at

2012-08-24

Status

Released

Obsoleted

Not Assigned