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- ChemComp-MT6: methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate -

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Basic information

EntryDatabase: PDB chemical components / ID: MT6
NameName: methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate

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Chemical information

Composition
Formula: C15H11NO4 / Number of atoms: 31 / Formula weight: 269.252 / Formal charge: 0
Others

4y5d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MT6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y5D
History
Create componentMar 4, 2015
Initial releaseSep 23, 2015
External linksUniChem / ChemSpider / 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 12.01c3c(c1cc2c(o1)C=CNC2=O)cccc3C(=O)OC
CACTVS 3.385COC(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2
OpenEye OEToolkits 1.9.2COC(=O)c1cccc(c1)c2cc3c(o2)C=CNC3=O

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2
OpenEye OEToolkits 1.9.2COC(=O)c1cccc(c1)c2cc3c(o2)C=CNC3=O

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InChI

InChI 1.03InChI=1S/C15H11NO4/c1-19-15(18)10-4-2-3-9(7-10)13-8-11-12(20-13)5-6-16-14(11)17/h2-8H,1H3,(H,16,17)

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InChIKey

InChI 1.03OVTGPKXYLOQTEQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
OpenEye OEToolkits 1.9.2methyl 3-(4-oxidanylidene-5H-furo[3,2-c]pyridin-2-yl)benzoate

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PDB entries

Showing all 4 items

PDB-4y5d:
CRYSTAL STRUCTURE OF ALiS2-STREPTAVIDIN COMPLEX

PDB-8y29:
X-ray crystal structure of ALiS2-Streptavidine complex without cryo-protectant using a high-pressure cryocooling method

PDB-8y2a:
X-ray crystal structure of ALiS2-Streptavidine complex with 10% glycerol using a high-pressure cryocooling method

PDB-8y2b:
X-ray crystal structure of ALiS2-Streptavidine complex with 20% glycerol using a high-pressure cryocooling method

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