Chemical Components in the PDB

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EV2 : Summary

Code

EV2

One-letter code

X

Molecule name

3-pyrrolidin-1-ylquinoxalin-2-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-pyrrolidin-1-ylquinoxalin-2-amine
OpenEye OEToolkits 1.5.0 3-pyrrolidin-1-ylquinoxalin-2-amine

Formula

C12 H14 N4

Formal charge

0

Molecular weight

214.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c3ccccc3nc(c1N2CCCC2)N
SMILES CACTVS 3.341 Nc1nc2ccccc2nc1N3CCCC3
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc(c(n2)N3CCCC3)N
Canonical SMILES CACTVS 3.341 Nc1nc2ccccc2nc1N3CCCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc(c(n2)N3CCCC3)N

IUPAC InChI

InChI=1S/C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)

IUPAC InChI key

LWWDIFFPFOZSSB-UHFFFAOYSA-N
EV2

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned