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Summary Geometry Related PDB entries

KXS

Summary

Name:	(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
Formula:	C18 H27 N O2
Formal charge:	0
Formula weight:	289.412 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
OpenEye OEToolkits	2.0.7	(1~{R},2~{S},5~{R})-~{N}-(4-methoxyphenyl)-5-methyl-2-propan-2-yl-cyclohexane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)OC)NC(C2C(CCC(C)C2)C(C)C)=O
InChI	InChI	1.03	InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1
InChIKey	InChI	1.03	HNSGVPAAXJJOPQ-XOKHGSTOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
SMILES	CACTVS	3.385	COc1ccc(NC(=O)[CH]2C[CH](C)CC[CH]2C(C)C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CC[C@H]([C@@H](C1)C(=O)Nc2ccc(cc2)OC)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1CCC(C(C1)C(=O)Nc2ccc(cc2)OC)C(C)C

224004

數據於2024-08-21公開中

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