IB3

[(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid

Created:	2012-10-04
Last modified:	2014-11-26

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1 entries where IB3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	37
Aromatic Bond Count	6

2D diagram of IB3

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Chemical Component Summary
Name	[(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(1S)-4-[methyl(oxidanyl)amino]-1-(4-methylphenyl)-4-oxidanylidene-butyl]phosphonic acid
Formula	C₁₂ H₁₈ N O₅ P
Molecular Weight	287.249
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(c1ccc(cc1)C)CCC(=O)N(O)C
SMILES	CACTVS	3.370	CN(O)C(=O)CC[CH](c1ccc(C)cc1)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)C(CCC(=O)N(C)O)P(=O)(O)O
Canonical SMILES	CACTVS	3.370	CN(O)C(=O)CC[C@@H](c1ccc(C)cc1)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)[C@H](CCC(=O)N(C)O)P(=O)(O)O
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

Related Resource References

Resource Name	Reference
PubChem	86278547

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.