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Summary Geometry Related PDB entries

A1AHJ

Summary

Name:	3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide
Formula:	C19 H26 Cl2 N2 O
Formal charge:	0
Formula weight:	369.329 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide
OpenEye OEToolkits	2.0.7	3,5-bis(chloranyl)-~{N}-[[(1~{R},5~{S})-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)C(=O)NCC1C2CN(CCC(C)(C)C)CC21
InChI	InChI	1.06	InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15-,16-,17+
InChIKey	InChI	1.06	GSJIGYLGKSBYBC-OSYLJGHBSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
SMILES	CACTVS	3.385	CC(C)(C)CCN1C[CH]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[CH]2C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)CCN1C[C@@H]2[C@H](C1)C2CNC(=O)c3cc(cc(c3)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)CCN1CC2C(C1)C2CNC(=O)c3cc(cc(c3)Cl)Cl

227344

数据于2024-11-13公开中

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