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Summary Geometry Related PDB entries

7AB

Summary

Name:	(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
Formula:	C21 H28 O
Formal charge:	0
Formula weight:	296.446 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
OpenEye OEToolkits	2.0.6	(2~{E})-2-[(4~{E})-4-[(~{E})-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]ethanal

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C\1CC(C=CC/1=C(\C=C\C=2C(C)(CCCC=2C)C)C)=[C@H]C=O
InChI	InChI	1.03	InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16-
InChIKey	InChI	1.03	QLEXUFWJSPRFOP-LCYNHIKNSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(\C=C\C(C)=C2/CCC(=C\C=O)/C=C2)C(C)(C)CCC1
SMILES	CACTVS	3.385	CC1=C(C=CC(C)=C2CCC(=CC=O)C=C2)C(C)(C)CCC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=C(C(CCC1)(C)C)/C=C/C(=C/2\CC/C(=C\C=O)/C=C2)/C
SMILES	OpenEye OEToolkits	2.0.6	CC1=C(C(CCC1)(C)C)C=CC(=C2CCC(=CC=O)C=C2)C

223532

건을2024-08-07부터공개중

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