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- ChemComp-2GK: (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2GK
NameName: (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid

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Chemical information

Composition
Formula: C11H9BO4S / Number of atoms: 26 / Formula weight: 248.063 / Formal charge: 0
Others

4len

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2GK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LEN
History
Create componentFeb 21, 2014
Modify formulaApr 4, 2014
Modify nameApr 4, 2014
Initial releaseJun 18, 2014
Modify one letter codeJun 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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=C(O)\C=C\c1c2ccccc2sc1B(O)O
CACTVS 3.385OB(O)c1sc2ccccc2c1C=CC(O)=O
OpenEye OEToolkits 1.7.6B(c1c(c2ccccc2s1)C=CC(=O)O)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)c1sc2ccccc2c1/C=C/C(O)=O
OpenEye OEToolkits 1.7.6B(c1c(c2ccccc2s1)/C=C/C(=O)O)(O)O

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InChI

InChI 1.03InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+

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InChIKey

InChI 1.03IYRVQPJBSDCZBO-AATRIKPKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
OpenEye OEToolkits 1.7.6(E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-4len:
CTX-M-9 in complex with the broad spectrum inhibitor 3-(2- carboxyvinyl)benzo(b)thiophene-2-boronic acid

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