C0K Ligand Summary Page - RCSB PDB

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246,413Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API C0K

{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid

Created:	2011-04-13
Last modified:	2011-06-04

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1 entries where C0K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	34
Aromatic Bond Count	6

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxo-butyl]phosphonic acid
Formula	C11 H14 F2 N O5 P
Molecular Weight	309.203
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1F)C(CCC(=O)N(O)C)P(=O)(O)O
SMILES	CACTVS	3.370	CN(O)C(=O)CC[CH](c1ccc(F)c(F)c1)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CN(C(=O)CCC(c1ccc(c(c1)F)F)P(=O)(O)O)O
Canonical SMILES	CACTVS	3.370	CN(O)C(=O)CC[C@@H](c1ccc(F)c(F)c1)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CN(C(=O)CC[C@@H](c1ccc(c(c1)F)F)P(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C11H14F2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)/t10-/m0/s1
InChIKey	InChI	1.03	IZWIBRNXHRUNKD-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	53352196

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