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Summary Geometry Related PDB entries

16Z

Summary

Name:	(2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
Synonyms:	4-epi-(+)-Codonopsinine
Formula:	C13 H19 N O3
Formal charge:	0
Formula weight:	237.295 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC2C(c1ccc(OC)cc1)N(C)C(C)C2O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	GJZNAEFHIYPPEM-KNDHEWATSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(cc1)[C@H]2[C@H](O)[C@H](O)[C@H](C)N2C
SMILES	CACTVS	3.370	COc1ccc(cc1)[CH]2[CH](O)[CH](O)[CH](C)N2C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H]1[C@H]([C@H]([C@@H](N1C)c2ccc(cc2)OC)O)O
SMILES	OpenEye OEToolkits	1.7.6	CC1C(C(C(N1C)c2ccc(cc2)OC)O)O

223790

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