Chemical Components in the PDB

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16Z : Summary

Code

16Z

One-letter code

X

Molecule name

(2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol

Synonyms

4-epi-(+)-Codonopsinine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
OpenEye OEToolkits 1.7.6 (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethyl-pyrrolidine-3,4-diol

Formula

C13 H19 N O3

Formal charge

0

Molecular weight

237.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC2C(c1ccc(OC)cc1)N(C)C(C)C2O
SMILES CACTVS 3.370 COc1ccc(cc1)[CH]2[CH](O)[CH](O)[CH](C)N2C
SMILES OpenEye OEToolkits 1.7.6 CC1C(C(C(N1C)c2ccc(cc2)OC)O)O
Canonical SMILES CACTVS 3.370 COc1ccc(cc1)[C@H]2[C@H](O)[C@H](O)[C@H](C)N2C
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1[C@H]([C@H]([C@@H](N1C)c2ccc(cc2)OC)O)O

IUPAC InChI

InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12+,13-/m0/s1

IUPAC InChI key

GJZNAEFHIYPPEM-KNDHEWATSA-N
16Z

wwPDB Information

Atom count

36 (17 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