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Summary Geometry Related PDB entries

4A0

Summary

Name:	2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol
Formula:	C19 H27 N O
Formal charge:	0
Formula weight:	285.424 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol
OpenEye OEToolkits	1.9.2	2-[[2-(1-adamantyl)ethylamino]methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccccc1CNCCC24CC3CC(CC(C2)C3)C4
InChI	InChI	1.03	InChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,20-21H,5-13H2/t14-,15+,16-,19+
InChIKey	InChI	1.03	ZQPUAJLAXSAIEG-IAKCYEPBSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1CNCCC23CC4CC(CC(C4)C2)C3
SMILES	CACTVS	3.385	Oc1ccccc1CNCCC23CC4CC(CC(C4)C2)C3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)CNCCC23CC4CC(C2)CC(C4)C3)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)CNCCC23CC4CC(C2)CC(C4)C3)O

227344

数据于2024-11-13公开中

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