Chemical Components in the PDB

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ZA3 : Summary

Code

ZA3

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C8 H10 B N2 O6

Formal charge

-1

Molecular weight

240.986 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 O[B-](O)(O)CNC(=O)c1ccccc1[N+]([O-])=O
SMILES OpenEye OEToolkits 1.6.1 [B-](CNC(=O)c1ccccc1[N+](=O)[O-])(O)(O)O
Canonical SMILES CACTVS 3.352 O[B-](O)(O)CNC(=O)c1ccccc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.6.1 [B-](CNC(=O)c1ccccc1[N+](=O)[O-])(O)(O)O

IUPAC InChI

InChI=1S/C8H10BN2O6/c12-8(10-5-9(13,14)15)6-3-1-2-4-7(6)11(16)17/h1-4,13-15H,5H2,(H,10,12)/q-1

IUPAC InChI key

YKMUZZUWSQWVEH-UHFFFAOYSA-N
ZA3

wwPDB Information

Atom count

27 (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

2011-07-22

Status

Released

Obsoleted

Not Assigned