Chemical Components in the PDB

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105 : Summary

Code

105

One-letter code

X

Molecule name

N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID

Synonyms

CLOXACILLIN DERIVATIVE

Systematic names

ProgramVersionName
ACDLabs 10.04 [({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)methyl]boronic acid
OpenEye OEToolkits 1.5.0 [[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]methylboronic acid

Formula

C12 H12 B Cl N2 O4

Formal charge

0

Molecular weight

294.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccccc1c2noc(c2C(=O)NCB(O)O)C
SMILES CACTVS 3.341 Cc1onc(c2ccccc2Cl)c1C(=O)NCB(O)O
SMILES OpenEye OEToolkits 1.5.0 B(CNC(=O)c1c(onc1c2ccccc2Cl)C)(O)O
Canonical SMILES CACTVS 3.341 Cc1onc(c2ccccc2Cl)c1C(=O)NCB(O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 B(CNC(=O)c1c(onc1c2ccccc2Cl)C)(O)O

IUPAC InChI

InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)

IUPAC InChI key

LSXNXXCBOPILJR-UHFFFAOYSA-N
105

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned