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- ChemComp-EOR: 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: EOR
NameName: 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine

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Chemical information

Composition
Formula: C22H30N6O2S / Number of atoms: 61 / Formula weight: 442.578 / Formal charge: 0
Others

6lr9

Type: non-polymer / PDB classification: HETAIN / Three letter code: EOR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LR9
History
Create componentJan 17, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / 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 3.385CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)CNCCn1c2ccnc(c2nc1Sc3cc4c(cc3N(C)C)OCO4)N

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)CNCCn1c2ccnc(c2nc1Sc3cc4c(cc3N(C)C)OCO4)N

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InChI

InChI 1.03InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)

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InChIKey

InChI 1.03RVJIQAYFTOPTKK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lr9:
HSP90 in complex with Debio0932

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