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Summary Geometry Related PDB entries

L50

Summary

Name:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methylphenyl)pentyl]phosphonic acid
Formula:	C15 H24 N O5 P
Formal charge:	0
Formula weight:	329.329 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)CC(CC(=O)N(C)O)CCCc1ccc(cc1)C
InChI	InChI	1.03	InChI=1S/C15H24NO5P/c1-12-6-8-13(9-7-12)4-3-5-14(11-22(19,20)21)10-15(17)16(2)18/h6-9,14,18H,3-5,10-11H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
InChIKey	InChI	1.03	PCPXBXKPZNRAMA-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(O)C(=O)C[C@@H](CCCc1ccc(C)cc1)C[P](O)(O)=O
SMILES	CACTVS	3.385	CN(O)C(=O)C[CH](CCCc1ccc(C)cc1)C[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1)CCC[C@H](CC(=O)N(C)O)CP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.4	Cc1ccc(cc1)CCCC(CC(=O)N(C)O)CP(=O)(O)O

227344

PDB entries from 2024-11-13

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