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- ChemComp-XNH: (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: XNH
NameName: (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one

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Chemical information

Composition
Formula: C25H33N7O3 / Number of atoms: 68 / Formula weight: 479.575 / Formal charge: 0
Others

5khm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XNH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KHM
History
Create componentJun 17, 2016
Initial releaseSep 21, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / Nikkaji / PubChem / 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 3.385COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[CH]5C)cc4
OpenEye OEToolkits 2.0.5CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4
OpenEye OEToolkits 2.0.5C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)OC)C

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InChI

InChI 1.03InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1

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InChIKey

InChI 1.03RSMYFSPOTCDHHJ-GOSISDBHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one

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PDB entries

Showing all 1 items

PDB-5khm:
The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner

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