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- ChemComp-O1W: 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: O1W
NameName: 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

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Chemical information

Composition
Formula: C24H33N9O2 / Number of atoms: 68 / Formula weight: 479.578 / Formal charge: 0
Others

6xuz

Type: non-polymer / PDB classification: HETAIN / Three letter code: O1W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XUZ
History
Create componentJan 21, 2020
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385COC[CH](C)n1c2cc(ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[CH]5C
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3C(C)COC)N5CCOCC5C

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SMILES CANONICAL

CACTVS 3.385COC[C@H](C)n1c2cc(ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[C@@H]5C
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@H](C)COC)N5CCOC[C@@H]5C

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InChI

InChI 1.03InChI=1S/C24H33N9O2/c1-14(2)26-22-24-30-29-17(5)32(24)11-19(27-22)23-28-18-10-25-21(31-7-8-35-13-15(31)3)9-20(18)33(23)16(4)12-34-6/h9-11,14-16H,7-8,12-13H2,1-6H3,(H,26,27)/t15-,16-/m0/s1

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InChIKey

InChI 1.03JZCZJRBLMNHFSU-HOTGVXAUSA-N

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PDB entries

Showing all 1 items

PDB-6xuz:
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4

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