Chemical Components in the PDB

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BSF : Summary

Code

BSF

One-letter code

X

Molecule name

{[(benzylsulfonyl)amino]methyl}boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(benzylsulfonyl)amino]methyl}boronic acid
OpenEye OEToolkits 1.7.0 (phenylmethylsulfonylamino)methylboronic acid

Formula

C8 H12 B N O4 S

Formal charge

0

Molecular weight

229.061 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NCB(O)O)Cc1ccccc1
SMILES CACTVS 3.370 OB(O)CN[S](=O)(=O)Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.0 B(CNS(=O)(=O)Cc1ccccc1)(O)O
Canonical SMILES CACTVS 3.370 OB(O)CN[S](=O)(=O)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.0 B(CNS(=O)(=O)Cc1ccccc1)(O)O

IUPAC InChI

InChI=1S/C8H12BNO4S/c11-9(12)7-10-15(13,14)6-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2

IUPAC InChI key

TTWWUAQISBIHPB-UHFFFAOYSA-N
BSF

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned