Chemical Components in the PDB

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ZA5 : Summary

Code

ZA5

One-letter code

X

Molecule name

[(2,6-DIFLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON

Systematic names

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

Formula

C8 H9 B F2 N O4

Formal charge

-1

Molecular weight

231.969 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 O[B-](O)(O)CNC(=O)c1c(F)cccc1F
SMILES OpenEye OEToolkits 1.6.1 [B-](CNC(=O)c1c(cccc1F)F)(O)(O)O
Canonical SMILES CACTVS 3.352 O[B-](O)(O)CNC(=O)c1c(F)cccc1F
Canonical SMILES OpenEye OEToolkits 1.6.1 [B-](CNC(=O)c1c(cccc1F)F)(O)(O)O

IUPAC InChI

InChI=1S/C8H9BF2NO4/c10-5-2-1-3-6(11)7(5)8(13)12-4-9(14,15)16/h1-3,14-16H,4H2,(H,12,13)/q-1

IUPAC InChI key

WTOJBPXTZMRWEB-UHFFFAOYSA-N
ZA5

wwPDB Information

Atom count

25 (16 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