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- ChemComp-GCE: (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: GCE
NameName: (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
Commentinhibitor*YM

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Chemical information

Composition
Formula: C20H22F2N4O2S / Number of atoms: 51 / Formula weight: 420.476 / Formal charge: 0
Others

6hkx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GCE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HKX
History
Create componentSep 12, 2018
Other modificationSep 12, 2018
Initial releaseSep 25, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 3.385CON(C)C(=O)N1N=C(S[C]1(CCCN)c2ccccc2)c3cc(F)ccc3F
OpenEye OEToolkits 2.0.6CN(C(=O)N1C(SC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC

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SMILES CANONICAL

CACTVS 3.385CON(C)C(=O)N1N=C(S[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F
OpenEye OEToolkits 2.0.6CN(C(=O)N1[C@](SC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC

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InChI

InChI 1.03InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1

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InChIKey

InChI 1.03LLXISKGBWFTGEI-FQEVSTJZSA-N

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PDB entries

Showing all 2 items

PDB-6hkx:
Eg5-inhibitor complex

PDB-6hky:
Eg5-inhibitor complex

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