Chemical Components in the PDB

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0RN : Summary

Code

0RN

One-letter code

X

Molecule name

SULBACTAM

Synonyms

(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide
OpenEye OEToolkits 1.7.6 (2S,5R)-3,3-dimethyl-4,4,7-tris(oxidanylidene)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Formula

C8 H11 N O5 S

Formal charge

0

Molecular weight

233.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S2(=O)C(C(N1C(=O)CC12)C(=O)O)(C)C
SMILES CACTVS 3.370 CC1(C)[CH](N2[CH](CC2=O)[S]1(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C
Canonical SMILES CACTVS 3.370 CC1(C)[C@@H](N2[C@@H](CC2=O)[S]1(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C

IUPAC InChI

InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1

IUPAC InChI key

FKENQMMABCRJMK-RITPCOANSA-N
0RN

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned