2BK

N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-allothreonine

Created:	2013-09-18
Last modified:	2013-11-06

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2 entries where 2BK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	2
Bond Count	42
Aromatic Bond Count	6

2D diagram of 2BK

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Chemical Component Summary
Name	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-allothreonine
Systematic Name (OpenEye OEToolkits)	(2S,3S)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-butanoic acid
Formula	C₁₂ H₁₉ N₂ O₈ P
Molecular Weight	350.262
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
SMILES	CACTVS	3.385	C[CH](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C)O)C(=O)O)O
Canonical SMILES	CACTVS	3.385	C[C@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]([C@H](C)O)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10-/m0/s1
InChIKey	InChI	1.03	IZWQBQLGLAKRMN-XVKPBYJWSA-N

Related Resource References

Resource Name	Reference
PubChem	447013

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