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- ChemComp-5A0: 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5A0
NameName: 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
Synonyms: MI-859

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Chemical information

Composition
Formula: C17H21F2N5S2 / Number of atoms: 47 / Formula weight: 397.509 / Formal charge: 0
Others

5dde

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5A0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DDE
History
Create componentAug 28, 2015
Initial releaseSep 9, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 12.01c12ncnc(c1cc(CC(F)F)s2)N3CCN(CC3)C4=NCC(S4)(C)C
CACTVS 3.385CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)F)cc34
OpenEye OEToolkits 1.9.2CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)F)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)F)cc34
OpenEye OEToolkits 1.9.2CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)F)C

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InChI

InChI 1.03InChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3

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InChIKey

InChI 1.03CCXCUJOBJWILJV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
OpenEye OEToolkits 1.9.26-[2,2-bis(fluoranyl)ethyl]-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine

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PDB entries

Showing all 1 items

PDB-5dde:
Menin in complex with MI-859

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