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- ChemComp-KRT: (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: KRT
NameName: (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid

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Chemical information

Composition
Formula: C9H9BO4 / Number of atoms: 23 / Formula weight: 191.976 / Formal charge: 0
Others

6s1s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KRT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S1S
History
Create componentJun 19, 2019
Initial releaseOct 9, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem / SureChEMBL / 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

CACTVS 3.385OB(O)c1cccc(C=CC(O)=O)c1
OpenEye OEToolkits 2.0.7B(c1cccc(c1)C=CC(=O)O)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)c1cccc(/C=C/C(O)=O)c1
OpenEye OEToolkits 2.0.7B(c1cccc(c1)/C=C/C(=O)O)(O)O

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InChI

InChI 1.03InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+

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InChIKey

InChI 1.03QCHIEOGZUMAQKI-SNAWJCMRSA-N

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PDB entries

Showing all 1 items

PDB-6s1s:
Crystal structure of AmpC from Pseudomonas aeruginosa in complex with [3-(2-carboxyvinyl)phenyl]boronic acid] inhibitor

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