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- ChemComp-9G5: (3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbony... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9G5
NameName: (3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one

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Chemical information

Composition
Formula: C26H24ClN3O3 / Number of atoms: 57 / Formula weight: 461.94 / Formal charge: 0
Others

5o13

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9G5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O13
History
Create componentMay 18, 2017
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / GtoPharmacology / PubChem / PubChem_TPharma / 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 3.385CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)C=C4C(=O)Nc5ccc(Cl)cc45
OpenEye OEToolkits 2.0.6CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)C=C4c5cc(ccc5NC4=O)Cl

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SMILES CANONICAL

CACTVS 3.385CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)\C=C4\C(=O)Nc5ccc(Cl)cc45
OpenEye OEToolkits 2.0.6CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)/C=C/4\c5cc(ccc5NC4=O)Cl

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InChI

InChI 1.03InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)/b22-16+

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InChIKey

InChI 1.03KGBPLKOPSFDBOX-CJLVFECKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one

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PDB entries

Showing all 1 items

PDB-5o13:
Crystal structure of PIM1 kinase in complex with small-molecule inhibitor

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