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- ChemComp-G6U: ~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-eny... -

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Basic information

EntryDatabase: PDB chemical components / ID: G6U
NameName: ~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine

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Chemical information

Composition
Formula: C16H19F6NOS / Number of atoms: 44 / Formula weight: 387.384 / Formal charge: 0
Others

7cnd

Type: non-polymer / PDB classification: HETAIN / Three letter code: G6U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CND
History
Create componentAug 3, 2020
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)CCNCC=CS(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)CCNC/C=C/[S@](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)CCNC/C=C/S(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H19F6NOS/c1-11(2)4-6-23-5-3-7-25(24)14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+/t25-/m0/s1

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InChIKey

InChI 1.03YYXWITVRPMLRKC-UDFXQGOISA-N

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PDB entries

Showing all 1 items

PDB-7cnd:
NCI-1 in complex with CRM1-Ran-RanBP1

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