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Summary Geometry Related PDB entries

A1C3A

Summary

Name:	{[3-bromo-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]di(fluoro)methyl}phosphonic acid
Formula:	C16 H18 Br F2 O5 P
Formal charge:	0
Formula weight:	439.186 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	{[3-bromo-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]di(fluoro)methyl}phosphonic acid
OpenEye OEToolkits	3.1.0.0	[[3-bromanyl-7-(3-methyl-3-oxidanyl-butoxy)naphthalen-2-yl]-bis(fluoranyl)methyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)CCOc1ccc2cc(Br)c(cc2c1)C(F)(F)P(=O)(O)O
InChI	InChI	1.06	InChI=1S/C16H18BrF2O5P/c1-15(2,20)5-6-24-12-4-3-10-9-14(17)13(8-11(10)7-12)16(18,19)25(21,22)23/h3-4,7-9,20H,5-6H2,1-2H3,(H2,21,22,23)
InChIKey	InChI	1.06	NZJOUUYUQIOMFI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)CCOc1ccc2cc(Br)c(cc2c1)C(F)(F)[P](O)(O)=O
SMILES	CACTVS	3.385	CC(C)(O)CCOc1ccc2cc(Br)c(cc2c1)C(F)(F)[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(CCOc1ccc2cc(c(cc2c1)C(F)(F)P(=O)(O)O)Br)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(CCOc1ccc2cc(c(cc2c1)C(F)(F)P(=O)(O)O)Br)O

254917

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