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



BSF : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAA O OAA N N N 0 -0.146 1.054 1.447
2 OAB O OAB N N N 0 0.099 1.872 -0.875
3 OAC O OAC N N N 0 -4.327 -1.619 -0.908
4 OAD O OAD N N N 0 -5.04 0.28 0.482
5 CAF C CAF N Y N 0 4.797 -0.334 0.161
6 CAG C CAG N Y N 0 3.996 -0.79 1.191
7 CAH C CAH N Y N 0 4.233 0.002 -1.056
8 CAI C CAI N Y N 0 2.632 -0.912 1.005
9 CAJ C CAJ N Y N 0 2.869 -0.121 -1.243
10 CAK C CAK N N N 0 -2.555 -0.444 0.572
11 CAL C CAL N N N 0 0.581 -0.712 -0.416
12 NAM N NAM N N N 0 -1.844 0.559 -0.225
13 CAN C CAN N Y N 0 2.068 -0.577 -0.213
14 SAP S SAP N N N 0 -0.235 0.842 0.045
15 BOR B BOR N N N 0 -4.021 -0.599 0.032
16 HAF H HAF N N N 0 5.862 -0.234 0.308
17 HAG H HAG N N N 0 4.437 -1.052 2.142
18 HAH H HAH N N N 0 4.859 0.358 -1.861
19 HAI H HAI N N N 0 2.007 -1.269 1.81
20 HAJ H HAJ N N N 0 2.429 0.141 -2.194
21 HAK H HAK N N N 0 -2.037 -1.401 0.498
22 HAKA H HAKA N N N 0 -2.583 -0.126 1.614
23 HAL H HAL N N N 0 0.377 -0.933 -1.464
24 HALA H HALA N N N 0 0.201 -1.521 0.207
25 HNAM H HNAM N N N 0 -2.316 1.057 -0.91
26 H11 H H11 N N N 0 -3.556 -2.117 -1.213
27 H12 H H12 N N N 0 -5.909 0.107 0.094



BSF : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAA SAP O S doub 1.42 N N
2 OAB SAP O S doub 1.42 N N
3 OAC BOR O B sing 1.42 N N
4 OAD BOR O B sing 1.42 N N
5 CAF CAG C C doub 1.38 N Y
6 CAF CAH C C sing 1.38 N Y
7 CAF HAF C H sing 1.08 N N
8 CAG CAI C C sing 1.38 N Y
9 CAG HAG C H sing 1.08 N N
10 CAH CAJ C C doub 1.38 N Y
11 CAH HAH C H sing 1.08 N N
12 CAI CAN C C doub 1.38 N Y
13 CAI HAI C H sing 1.08 N N
14 CAJ CAN C C sing 1.38 N Y
15 CAJ HAJ C H sing 1.08 N N
16 CAK NAM C N sing 1.47 N N
17 CAK BOR C B sing 1.57 N N
18 CAK HAK C H sing 1.09 N N
19 CAK HAKA C H sing 1.09 N N
20 CAL CAN C C sing 1.51 N N
21 CAL SAP C S sing 1.81 N N
22 CAL HAL C H sing 1.09 N N
23 CAL HALA C H sing 1.09 N N
24 NAM SAP N S sing 1.66 N N
25 NAM HNAM N H sing 0.97 N N
26 OAC H11 O H sing 0.97 N N
27 OAD H12 O H sing 0.97 N N



BSF : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
BSF 3o86 Open in New Window Bound ligand 2 1
BSF 4b4z Open in New Window Bound ligand 4 1