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- ChemComp-WCY: N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioy... -

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Basic information

EntryDatabase: PDB chemical components / ID: WCY
NameName: N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide

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Chemical information

Composition
Formula: C21H16F6N4OS2 / Number of atoms: 50 / Formula weight: 518.498 / Formal charge: 0
Others

7kdp

Type: non-polymer / PDB classification: HETAIN / Three letter code: WCY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KDP
History
Create componentOct 14, 2020
Initial releaseMar 17, 2021
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01c3nc(C(Nc2ccc(NC(=S)NC(C)c1cc(cc(C(F)(F)F)c1)C(F)(F)F)cc2)=O)cs3
CACTVS 3.385C[CH](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3

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InChI

InChI 1.03InChI=1S/C21H16F6N4OS2/c1-11(12-6-13(20(22,23)24)8-14(7-12)21(25,26)27)29-19(33)31-16-4-2-15(3-5-16)30-18(32)17-9-34-10-28-17/h2-11H,1H3,(H,30,32)(H2,29,31,33)/t11-/m0/s1

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InChIKey

InChI 1.03NKTPIWMJHDVAPY-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[4-[[(1~{S})-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7kdp:
HCMV prefusion gB in complex with fusion inhibitor WAY-174865

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