Chemical Components in the PDB

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BSH : Summary

Code

BSH

One-letter code

X

Molecule name

3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid
OpenEye OEToolkits 1.7.0 3-[(2R)-2-(dihydroxyboranyl)-2-(phenylmethylsulfonylamino)ethyl]benzoic acid

Formula

C16 H18 B N O6 S

Formal charge

0

Molecular weight

363.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(B(O)O)Cc1cccc(C(=O)O)c1)Cc2ccccc2
SMILES CACTVS 3.370 OB(O)[CH](Cc1cccc(c1)C(O)=O)N[S](=O)(=O)Cc2ccccc2
SMILES OpenEye OEToolkits 1.7.0 B(C(Cc1cccc(c1)C(=O)O)NS(=O)(=O)Cc2ccccc2)(O)O
Canonical SMILES CACTVS 3.370 OB(O)[C@H](Cc1cccc(c1)C(O)=O)N[S](=O)(=O)Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.0 B([C@H](Cc1cccc(c1)C(=O)O)NS(=O)(=O)Cc2ccccc2)(O)O

IUPAC InChI

InChI=1S/C16H18BNO6S/c19-16(20)14-8-4-7-13(9-14)10-15(17(21)22)18-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,18,21-22H,10-11H2,(H,19,20)/t15-/m0/s1

IUPAC InChI key

LCKOZWBVAVBOPR-HNNXBMFYSA-N
BSH

wwPDB Information

Atom count

43 (25 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