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Summary

Name:	(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
Formula:	C27 H31 N O S2
Formal charge:	0
Formula weight:	449.671 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
OpenEye OEToolkits	2.0.6	(~{E})-~{N}-ethyl-6,6-dimethyl-~{N}-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(c1cscc1)csc2COc3cccc(c3)CN(C\C=C\C#CC(C)(C)C)CC
InChI	InChI	1.03	InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
InChIKey	InChI	1.03	KIRGLCXNEVICOG-SOFGYWHQSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1
SMILES	CACTVS	3.385	CCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3
SMILES	OpenEye OEToolkits	2.0.6	CCN(CC=CC#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3

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