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Summary Geometry Related PDB entries

HJJ

Summary

Name:	4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
Formula:	C21 H22 O4
Formal charge:	0
Formula weight:	338.397 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
OpenEye OEToolkits	2.0.6	4-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c3c(cc2OC(C=Cc12)=O)occ3)OC\C=C(/C)CC/C=C(\C)C
InChI	InChI	1.03	InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
InChIKey	InChI	1.03	DBMJZOMNXBSRED-OQLLNIDSSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)=CCCC(/C)=C/COc1c2ccoc2cc3OC(=O)C=Cc13
SMILES	CACTVS	3.385	CC(C)=CCCC(C)=CCOc1c2ccoc2cc3OC(=O)C=Cc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=CCC/C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(=CCCC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)C)C

222624

数据于2024-07-17公开中

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