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Summary Geometry Related PDB entries

ANR

Summary

Name:	ANHYDRORETINOL
Synonyms:	(6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLIDENE]-1,5,5-TRIMETHYLCYCLOHEXENE
Formula:	C20 H28
Formal charge:	0
Formula weight:	268.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohexene
OpenEye OEToolkits	1.5.0	(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraenylidene]-1,5,5-trimethyl-cyclohexene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	C(=C1/C(=CCCC1(C)C)C)\C=C(\C=C\C=C(\C=C)C)C
InChI	InChI	1.03	InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-
InChIKey	InChI	1.03	FWNRILWHNGFAIN-OYUWDNMLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(/C=C)=C\C=C\C(C)=C\C=C/1C(=CCCC/1(C)C)C
SMILES	CACTVS	3.385	CC(C=C)=CC=CC(C)=CC=C1C(=CCCC1(C)C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.5	CC\1=CCCC(/C1=C\C=C(/C)\C=C\C=C(/C)\C=C)(C)C
SMILES	OpenEye OEToolkits	1.7.5	CC1=CCCC(C1=CC=C(C)C=CC=C(C)C=C)(C)C

227344

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