Chemical Components in the PDB

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C5E : Summary

Code

C5E

One-letter code

X

Molecule name

(1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE

Synonyms

CYTISINE

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,5S)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Formula

C11 H14 N2 O

Formal charge

0

Molecular weight

190.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CC=C2N1CC3CNCC2C3
SMILES CACTVS 3.370 O=C1C=CC=C2[CH]3CNC[CH](C3)CN12
SMILES OpenEye OEToolkits 1.7.6 C1C2CNCC1C3=CC=CC(=O)N3C2
Canonical SMILES CACTVS 3.370 O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2

IUPAC InChI

InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1

IUPAC InChI key

ANJTVLIZGCUXLD-DTWKUNHWSA-N
C5E

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned