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- ChemComp-59X: 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 59X
NameName: 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine
Synonyms: MI-836

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Chemical information

Composition
Formula: C17H22FN5S2 / Number of atoms: 47 / Formula weight: 379.518 / Formal charge: 0
Others

5ddd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 59X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DDD
History
Create componentAug 27, 2015
Initial releaseSep 9, 2015
Modify synonymsJun 5, 2020
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 12.01c12sc(CCF)cc1c(ncn2)N3CCN(CC3)C=4SC(C)(C)CN=4
CACTVS 3.385CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CCF)cc34
OpenEye OEToolkits 1.9.2CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CCF)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C17H22FN5S2/c1-17(2)10-19-16(25-17)23-7-5-22(6-8-23)14-13-9-12(3-4-18)24-15(13)21-11-20-14/h9,11H,3-8,10H2,1-2H3

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InChIKey

InChI 1.03UOPVCDBELHDBLY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine
OpenEye OEToolkits 1.9.24-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoranylethyl)thieno[2,3-d]pyrimidine

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PDB entries

Showing all 1 items

PDB-5ddd:
menin in complex with MI-836

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