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Summary Geometry Related PDB entries

XJE

Summary

Name:	[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:	C12 H13 O6 P
Formal charge:	0
Formula weight:	284.202 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
OpenEye OEToolkits	2.0.6	(5-methoxy-7-methyl-2-oxidanylidene-chromen-4-yl)methylphosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O
InChI	InChI	1.03	InChI=1S/C12H13O6P/c1-7-3-9(17-2)12-8(6-19(14,15)16)5-11(13)18-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)
InChIKey	InChI	1.03	OPIKUXFTGMKVTE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12
SMILES	CACTVS	3.385	COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O

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