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- ChemComp-7V6: 5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 7V6
NameName: 5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid

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Chemical information

Composition
Formula: C16H17BO4 / Number of atoms: 38 / Formula weight: 284.115 / Formal charge: 0
Others

5wys

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7V6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WYS
History
Create componentJan 18, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Bc1ccc(cc1)[CH](O)CCc2ccc(O)c(c2)C(O)=O
OpenEye OEToolkits 2.0.6Bc1ccc(cc1)C(CCc2ccc(c(c2)C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Bc1ccc(cc1)[C@H](O)CCc2ccc(O)c(c2)C(O)=O
OpenEye OEToolkits 2.0.6Bc1ccc(cc1)[C@@H](CCc2ccc(c(c2)C(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C16H17BO4/c17-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)16(20)21/h2-6,8-9,14,18-19H,1,7,17H2,(H,20,21)/t14-/m1/s1

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InChIKey

InChI 1.03AIYINTRBIVHQTG-CQSZACIVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[(3~{R})-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid

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PDB entries

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PDB-5wys:
luciferase with inhibitor 3i

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