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- ChemComp-OZO: 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: OZO
NameName: 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

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Chemical information

Composition
Formula: C11H17BNO9PS / Number of atoms: 41 / Formula weight: 381.104 / Formal charge: 0
Others

8cuq

Type: non-polymer / PDB classification: HETAIN / Three letter code: OZO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CUQ
History
Create componentMay 19, 2022
Initial releaseApr 5, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CC[C@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7B([C@H](CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OKRPHJKYNCLTSY-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(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 2.0.73-[[(1~{R})-1-[oxidanyl(phosphonooxy)boranyl]propyl]sulfamoylmethyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-8cuq:
X-ray crystal structure of ADC-33 in complex with sulfonamidoboronic acid 6e

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