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Summary Geometry Related PDB entries

A1AGD

Summary

Name:	2,3-dimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
Formula:	C28 H46 O2
Formal charge:	0
Formula weight:	414.664 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2,3-dimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits	2.0.7	2,3-dimethyl-5-[(~{E})-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC=1C(=O)C=C(C\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)C=1C
InChI	InChI	1.06	InChI=1S/C28H46O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22H,8-16,18H2,1-7H3/b23-17+
InChIKey	InChI	1.06	ZPVFWTSVFVOTQH-HAVVHWLPSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC1=CC(=O)C(=C(C)C1=O)C
SMILES	CACTVS	3.385	CC(C)CCC[CH](C)CCC[CH](C)CCCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)C(=CC1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C

250359

PDB entries from 2026-03-11

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