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Summary Geometry Related PDB entries

IB3

Summary

Name:	[(1S)-4-[hydroxy(methyl)amino]-1-(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	[(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid
OpenEye OEToolkits	1.7.6	[(1S)-4-[methyl(oxidanyl)amino]-1-(4-methylphenyl)-4-oxidanylidene-butyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(c1ccc(cc1)C)CCC(=O)N(O)C
InChI	InChI	1.03	InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(19(16,17)18)7-8-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
InChIKey	InChI	1.03	YBVPWURHYFIQDS-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.370	CN(O)C(=O)CC[C@@H](c1ccc(C)cc1)[P](O)(O)=O
SMILES	CACTVS	3.370	CN(O)C(=O)CC[CH](c1ccc(C)cc1)[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)[C@H](CCC(=O)N(C)O)P(=O)(O)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)C(CCC(=O)N(C)O)P(=O)(O)O

224201

PDB entries from 2024-08-28

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