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Summary Geometry Related PDB entries

A1E0F

Summary

Name:	Asimadoline
Synonyms:	~{N}-methyl-~{N}-[(1~{S})-2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1-phenyl-ethyl]-2,2-diphenyl-ethanamide
Formula:	C27 H30 N2 O2
Formal charge:	0
Formula weight:	414.539 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-methyl-~{N}-[(1~{S})-2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1-phenyl-ethyl]-2,2-diphenyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
InChIKey	InChI	1.06	JHLHNYVMZCADTC-LOSJGSFVSA-N
SMILES_CANONICAL	CACTVS	3.385	CN([C@H](CN1CC[C@H](O)C1)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4
SMILES	CACTVS	3.385	CN([CH](CN1CC[CH](O)C1)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN([C@H](CN1CC[C@@H](C1)O)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CN(C(CN1CCC(C1)O)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4

256158

PDB entries from 2026-07-08

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