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Summary Geometry Related PDB entries

A1AOF

Summary

Name:	(2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
Formula:	C14 H18 Cl2 N2 O2
Formal charge:	0
Formula weight:	317.211 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
OpenEye OEToolkits	2.0.7	(2~{S})-1-[[(1~{R},5~{R})-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-[3,5-bis(chloranyl)phenoxy]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)OCC(O)CNC1C2CNCC21
InChI	InChI	1.06	InChI=1S/C14H18Cl2N2O2/c15-8-1-9(16)3-11(2-8)20-7-10(19)4-18-14-12-5-17-6-13(12)14/h1-3,10,12-14,17-19H,4-7H2/t10-,12-,13-/m0/s1
InChIKey	InChI	1.06	FIVMCSMGUNMJBM-DRZSPHRISA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H](CNC1[C@H]2CNC[C@H]12)COc3cc(Cl)cc(Cl)c3
SMILES	CACTVS	3.385	O[CH](CNC1[CH]2CNC[CH]12)COc3cc(Cl)cc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(cc1Cl)Cl)OC[C@H](CNC2[C@@H]3[C@@H]2CNC3)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(cc1Cl)Cl)OCC(CNC2C3C2CNC3)O

227344

數據於2024-11-13公開中

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