Chemical Components in the PDB

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8AB : Summary

Code

8AB

One-letter code

X

Molecule name

(3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine
OpenEye OEToolkits 2.0.7 (3~{S})-3-methyl-1-(6-methylpyridin-2-yl)piperazine

Formula

C11 H17 N3

Formal charge

0

Molecular weight

191.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1nc(ccc1)N1CC(C)NCC1
SMILES CACTVS 3.385 C[CH]1CN(CCN1)c2cccc(C)n2
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(n1)N2CCNC(C2)C
Canonical SMILES CACTVS 3.385 C[C@H]1CN(CCN1)c2cccc(C)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(n1)N2CCN[C@H](C2)C

IUPAC InChI

InChI=1S/C11H17N3/c1-9-4-3-5-11(13-9)14-7-6-12-10(2)8-14/h3-5,10,12H,6-8H2,1-2H3/t10-/m0/s1

IUPAC InChI key

YCMYTWGABUXSEI-JTQLQIEISA-N
8AB

wwPDB Information

Atom count

31 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-14

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned