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Summary Geometry Related PDB entries

A1EA3

Summary

Name:	[4-[(1~{R})-2-(dimethylamino)-1-(1-oxidanylcyclohexyl)ethyl]phenyl] 4-methylbenzoate
Synonyms:	Ansofaxine
Formula:	C24 H31 N O3
Formal charge:	0
Formula weight:	381.508 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[4-[(1~{R})-2-(dimethylamino)-1-(1-oxidanylcyclohexyl)ethyl]phenyl] 4-methylbenzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3/t22-/m0/s1
InChIKey	InChI	1.06	QKYBZJLEMOZFFU-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C[C@@H](c1ccc(OC(=O)c2ccc(C)cc2)cc1)C3(O)CCCCC3
SMILES	CACTVS	3.385	CN(C)C[CH](c1ccc(OC(=O)c2ccc(C)cc2)cc1)C3(O)CCCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)C(=O)Oc2ccc(cc2)[C@H](CN(C)C)C3(CCCCC3)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(CN(C)C)C3(CCCCC3)O

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