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Summary Geometry Related PDB entries

6JP

Summary

Name:	(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
Formula:	C16 H14 O6
Formal charge:	0
Formula weight:	302.279 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
OpenEye OEToolkits	2.0.4	(2~{S})-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(Oc2c(C1=O)c(cc(O)c2)O)c3ccc(c(c3)O)OC
InChI	InChI	1.03	InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
InChIKey	InChI	1.03	AIONOLUJZLIMTK-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
SMILES	CACTVS	3.385	COc1ccc(cc1O)[CH]2CC(=O)c3c(O)cc(O)cc3O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
SMILES	OpenEye OEToolkits	2.0.4	COc1ccc(cc1O)C2CC(=O)c3c(cc(cc3O2)O)O

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