Chemical Components in the PDB

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ZA4 : Summary

Code

ZA4

One-letter code

X

Molecule name

[(2-FLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(2-fluorophenyl)carbonylamino]methyl-trihydroxy-boron

Formula

C8 H10 B F N O4

Formal charge

-1

Molecular weight

213.979 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 O[B-](O)(O)CNC(=O)c1ccccc1F
SMILES OpenEye OEToolkits 1.6.1 [B-](CNC(=O)c1ccccc1F)(O)(O)O
Canonical SMILES CACTVS 3.352 O[B-](O)(O)CNC(=O)c1ccccc1F
Canonical SMILES OpenEye OEToolkits 1.6.1 [B-](CNC(=O)c1ccccc1F)(O)(O)O

IUPAC InChI

InChI=1S/C8H10BFNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1

IUPAC InChI key

GSERMWXQEOLTTB-UHFFFAOYSA-N
ZA4

wwPDB Information

Atom count

25 (15 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