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Summary Geometry Related PDB entries

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Summary

Name:	[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:	C11 H10 Br O5 P
Formal charge:	0
Formula weight:	333.072 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2
InChI	InChI	1.03	InChI=1S/C11H10BrO5P/c1-6-2-8(12)11-7(5-18(14,15)16)4-10(13)17-9(11)3-6/h2-4H,5H2,1H3,(H2,14,15,16)
InChIKey	InChI	1.03	AVDUOTYJUPESMO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O
SMILES	CACTVS	3.385	Cc1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O

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건을2024-07-17부터공개중

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