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- ChemComp-4C2: N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4C2
NameName: N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

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Chemical information

Composition
Formula: C22H23F3N4O5S / Number of atoms: 58 / Formula weight: 512.502 / Formal charge: 0
Others

4yfn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4C2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YFN
History
Create componentFeb 26, 2015
Initial releaseMar 11, 2015
External linksUniChem / ChemSpider / ChEMBL / 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 12.01C=2(NS(c1c(noc1C)C)(=O)=O)C(C(=O)C=2N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)=O
CACTVS 3.385Cc1onc(C)c1[S](=O)(=O)NC2=C(N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)C(=O)C2=O
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)S(=O)(=O)NC2=C(C(=O)C2=O)N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1[S](=O)(=O)NC2=C(N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)C(=O)C2=O
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)S(=O)(=O)NC2=C(C(=O)C2=O)N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H23F3N4O5S/c1-12-21(13(2)34-27-12)35(32,33)28-17-18(20(31)19(17)30)29-9-7-16(8-10-29)26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,16,26,28H,7-11H2,1-2H3

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InChIKey

InChI 1.03WFHJESWCVOQIPR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
OpenEye OEToolkits 1.9.2N-[3,4-bis(oxidanylidene)-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

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PDB entries

Showing all 1 items

PDB-4yfn:
Escherichia coli RNA polymerase in complex with squaramide compound 14 (N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide)

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