Chemical Components in the PDB

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2BO : Summary

Code

2BO

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine
OpenEye OEToolkits 1.7.6 (2S,3R)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-butanoic acid

Formula

C12 H19 N2 O8 P

Formal charge

0

Molecular weight

350.262 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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+/m1/s1

IUPAC InChI key

IZWQBQLGLAKRMN-XCBNKYQSSA-N
2BO

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-18

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned