English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

48S

Summary

Name:	[(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid
Formula:	C12 H18 N O5 P
Formal charge:	0
Formula weight:	287.249 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid
OpenEye OEToolkits	1.9.2	[(2R)-4-[methyl(oxidanyl)amino]-2-(4-methylphenyl)-4-oxidanylidene-butyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)CC(c1ccc(cc1)C)CC(=O)N(O)C
InChI	InChI	1.03	InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(8-19(16,17)18)7-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
InChIKey	InChI	1.03	WSGLUPNSGLKEIM-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CN(O)C(=O)C[C@@H](C[P](O)(O)=O)c1ccc(C)cc1
SMILES	CACTVS	3.385	CN(O)C(=O)C[CH](C[P](O)(O)=O)c1ccc(C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)[C@@H](CC(=O)N(C)O)CP(=O)(O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)C(CC(=O)N(C)O)CP(=O)(O)O

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon