Chemical Components in the PDB

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NCT : Summary

Code

NCT

One-letter code

X

Molecule name

(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE

Synonyms

(S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
OpenEye OEToolkits 1.5.0 3-[(1R,2S)-1-methylpyrrolidin-2-yl]pyridine

Formula

C10 H14 N2

Formal charge

0

Molecular weight

162.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc(ccc1)C2N(C)CCC2
SMILES CACTVS 3.341 CN1CCC[CH]1c2cccnc2
SMILES OpenEye OEToolkits 1.5.0 CN1CCCC1c2cccnc2
Canonical SMILES CACTVS 3.341 CN1CCC[C@H]1c2cccnc2
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@]1CCC[C@H]1c2cccnc2

IUPAC InChI

InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

IUPAC InChI key

SNICXCGAKADSCV-JTQLQIEISA-N
NCT

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned