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Summary Geometry Related PDB entries

CUR

Summary

Name:	(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Synonyms:	Curcumin, enol form
Formula:	C21 H20 O6
Formal charge:	0
Formula weight:	368.38 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
OpenEye OEToolkits	1.9.2	(1Z,4Z,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-hepta-1,4,6-trien-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(\C=C(/O)\C=C\c1ccc(O)c(OC)c1)\C=C/c2cc(OC)c(O)cc2
InChI	InChI	1.03	InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4-,16-13-
InChIKey	InChI	1.03	ZIUSSTSXXLLKKK-JXTJPBKQSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(/C=C/C(O)=C/C(=O)\C=C/c2ccc(O)c(OC)c2)ccc1O
SMILES	CACTVS	3.385	COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=C\c2ccc(c(c2)OC)O)/O
SMILES	OpenEye OEToolkits	1.9.2	COc1cc(ccc1O)C=CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O

218500

건을2024-04-17부터공개중

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