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Summary Geometry Related PDB entries

GKY

Summary

Name:	N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine
Formula:	C23 H33 N O2
Formal charge:	0
Formula weight:	355.514 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine
OpenEye OEToolkits	2.0.6	~{N}-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-~{N}-propyl-propan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(c(c1)OCCc2ccccc2)OC)CCN(CCC)CCC
InChI	InChI	1.03	InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
InChIKey	InChI	1.03	YBLIQJGXRLZBCZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
SMILES	CACTVS	3.385	CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCN(CCC)CCc1ccc(c(c1)OCCc2ccccc2)OC
SMILES	OpenEye OEToolkits	2.0.6	CCCN(CCC)CCc1ccc(c(c1)OCCc2ccccc2)OC

222926

数据于2024-07-24公开中

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