Chemical Components in the PDB

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CXB : Summary

Code

CXB

One-letter code

X

Molecule name

[(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 ({[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)boronic acid
OpenEye OEToolkits 1.5.0 [[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]methylboronic acid

Formula

C7 H11 B N4 O4 S

Formal charge

0

Molecular weight

258.063 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(=N\OC)/c1nc(sc1)N)NCB(O)O
SMILES CACTVS 3.341 CON=C(C(=O)NCB(O)O)c1csc(N)n1
SMILES OpenEye OEToolkits 1.5.0 B(CNC(=O)C(=NOC)c1csc(n1)N)(O)O
Canonical SMILES CACTVS 3.341 CO\N=C(/C(=O)NCB(O)O)c1csc(N)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 B(CNC(=O)/C(=N\OC)/c1csc(n1)N)(O)O

IUPAC InChI

InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5-

IUPAC InChI key

FMYGJTQJYFMFCR-XGICHPGQSA-N
CXB

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned