Chemical Components in the PDB

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1KN : Summary

Code

1KN

One-letter code

X

Molecule name

(2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol

Synonyms

N-desmethyl-4-epi-(+)-Codonopsinine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol
OpenEye OEToolkits 1.7.6 (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methyl-pyrrolidine-3,4-diol

Formula

C12 H17 N O3

Formal charge

0

Molecular weight

223.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC2C(c1ccc(OC)cc1)NC(C)C2O
SMILES CACTVS 3.370 COc1ccc(cc1)[CH]2N[CH](C)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 CC1C(C(C(N1)c2ccc(cc2)OC)O)O
Canonical SMILES CACTVS 3.370 COc1ccc(cc1)[C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1[C@H]([C@H]([C@@H](N1)c2ccc(cc2)OC)O)O

IUPAC InChI

InChI=1S/C12H17NO3/c1-7-11(14)12(15)10(13-7)8-3-5-9(16-2)6-4-8/h3-7,10-15H,1-2H3/t7-,10-,11+,12-/m0/s1

IUPAC InChI key

RMKWLQBEDHKISQ-VKZDFBPFSA-N
1KN

wwPDB Information

Atom count

33 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-08

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned