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Summary Geometry Related PDB entries

L54

Summary

Name:	{(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-[4-(trifluoromethyl)phenyl]pentyl}phosphonic acid
Formula:	C15 H21 F3 N O5 P
Formal charge:	0
Formula weight:	383.3 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-[4-(trifluoromethyl)phenyl]pentyl}phosphonic acid
OpenEye OEToolkits	2.0.4	[(2~{R})-2-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]-5-[4-(trifluoromethyl)phenyl]pentyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CC(CP(O)(O)=O)CCCc1ccc(cc1)C(F)(F)F)N(O)C
InChI	InChI	1.03	InChI=1S/C15H21F3NO5P/c1-19(21)14(20)9-12(10-25(22,23)24)4-2-3-11-5-7-13(8-6-11)15(16,17)18/h5-8,12,21H,2-4,9-10H2,1H3,(H2,22,23,24)/t12-/m1/s1
InChIKey	InChI	1.03	QJHOMBPUEUGKSC-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(O)C(=O)C[C@@H](CCCc1ccc(cc1)C(F)(F)F)C[P](O)(O)=O
SMILES	CACTVS	3.385	CN(O)C(=O)C[CH](CCCc1ccc(cc1)C(F)(F)F)C[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CN(C(=O)C[C@@H](CCCc1ccc(cc1)C(F)(F)F)CP(=O)(O)O)O
SMILES	OpenEye OEToolkits	2.0.4	CN(C(=O)CC(CCCc1ccc(cc1)C(F)(F)F)CP(=O)(O)O)O

223166

數據於2024-07-31公開中

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