Chemical Components in the PDB

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12I : Summary

Code

12I

One-letter code

X

Molecule name

4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-methylpiperazin-1-yl)quinazoline
OpenEye OEToolkits 1.9.2 4-(4-methylpiperazin-1-yl)quinazoline

Formula

C13 H16 N4

Formal charge

0

Molecular weight

228.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(N1CCN(C)CC1)c3ccccc3nc2
SMILES CACTVS 3.385 CN1CCN(CC1)c2ncnc3ccccc23
SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)c2c3ccccc3ncn2
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ncnc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)c2c3ccccc3ncn2

IUPAC InChI

InChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)13-11-4-2-3-5-12(11)14-10-15-13/h2-5,10H,6-9H2,1H3

IUPAC InChI key

RDYFSMILBPHDCN-UHFFFAOYSA-N
12I

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-14

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned