Chemical Components in the PDB

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OZO : Summary

Code

OZO

One-letter code

X

Molecule name

3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid
OpenEye OEToolkits 2.0.7 3-[[(1~{R})-1-[oxidanyl(phosphonooxy)boranyl]propyl]sulfamoylmethyl]benzoic acid

Formula

C11 H17 B N O9 P S

Formal charge

0

Molecular weight

381.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)OP(=O)(O)O
SMILES CACTVS 3.385 CC[CH](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 B(C(CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 CC[C@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 B([C@H](CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C11H17BNO9PS/c1-2-10(12(16)22-23(17,18)19)13-24(20,21)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16H,2,7H2,1H3,(H,14,15)(H2,17,18,19)/t10-/m0/s1

IUPAC InChI key

OKRPHJKYNCLTSY-JTQLQIEISA-N
OZO

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-19

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned