Chemical Components in the PDB

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EO9 : Summary

Code

EO9

One-letter code

X

Molecule name

[(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron

Formula

C9 H11 B F2 N O4

Formal charge

-1

Molecular weight

245.996 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
SMILES OpenEye OEToolkits 1.6.1 [B-](C(C)NC(=O)c1c(cccc1F)F)(O)(O)O
Canonical SMILES CACTVS 3.352 C[C@@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
Canonical SMILES OpenEye OEToolkits 1.6.1 [B-]([C@@H](C)NC(=O)c1c(cccc1F)F)(O)(O)O

IUPAC InChI

InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m1/s1

IUPAC InChI key

QINJDAAOPMYOAS-RXMQYKEDSA-N
EO9

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-15

Last modified at

2011-07-29

Status

Released

Obsoleted

Not Assigned