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- ChemComp-FOI: methyl 3-{[(5S)-1-(hydroxyamino)-5H-inden-5-yl]amino}furo[2,3-c]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: FOI
NameName: methyl 3-{[(5S)-1-(hydroxyamino)-5H-inden-5-yl]amino}furo[2,3-c]pyridine-2-carboxylate
Synonyms: (E)-methyl 3-(1-(hydroxyimino)-2,3-dihydro-1H-inden-5-ylamino)furo[2,3-c]pyridine-2-carboxylate

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Chemical information

Composition
Formula: C18H15N3O4 / Number of atoms: 40 / Formula weight: 337.329 / Formal charge: 0
Others

3ppj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FOI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PPJ
History
Create componentDec 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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(OC)c2oc1cnccc1c2NC4C=CC3=C(NO)C=CC3=C4
CACTVS 3.370COC(=O)c1oc2cnccc2c1N[CH]3C=CC4=C(NO)C=CC4=C3
OpenEye OEToolkits 1.7.0COC(=O)c1c(c2ccncc2o1)NC3C=CC4=C(C=CC4=C3)NO

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SMILES CANONICAL

CACTVS 3.370COC(=O)c1oc2cnccc2c1N[C@H]3C=CC4=C(NO)C=CC4=C3
OpenEye OEToolkits 1.7.0COC(=O)c1c(c2ccncc2o1)NC3C=CC4=C(C=CC4=C3)NO

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InChI

InChI 1.03InChI=1S/C18H15N3O4/c1-24-18(22)17-16(13-6-7-19-9-15(13)25-17)20-11-3-4-12-10(8-11)2-5-14(12)21-23/h2-9,11,20-21,23H,1H3/t11-/m0/s1

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InChIKey

InChI 1.03JUENRCGOCJWDSD-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-{[(5S)-1-(hydroxyamino)-5H-inden-5-yl]amino}furo[2,3-c]pyridine-2-carboxylate
OpenEye OEToolkits 1.7.0methyl 3-[[1-(hydroxyamino)-5H-inden-5-yl]amino]furo[2,3-c]pyridine-2-carboxylate

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PDB entries

Showing all 1 items

PDB-3ppj:
Human B-Raf Kinase in Complex with a Furopyridine Inhibitor

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