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- ChemComp-2RY: 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2RY
NameName: 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

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Chemical information

Composition
Formula: C22H21F3N4OS / Number of atoms: 52 / Formula weight: 446.489 / Formal charge: 0
Others

4o9s

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2RY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O9S
History
Create componentJan 15, 2014
Initial releaseJul 2, 2014
Modify formulaFeb 12, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)N2CCN(CC2)c3c4c5c(sc4ncn3)CCC5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)N2CCN(CC2)c3c4c5c(sc4ncn3)CCC5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H21F3N4OS/c23-22(24,25)16-6-2-1-4-14(16)12-18(30)28-8-10-29(11-9-28)20-19-15-5-3-7-17(15)31-21(19)27-13-26-20/h1-2,4,6,13H,3,5,7-12H2

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InChIKey

InChI 1.03XMIMIFRXLOGETC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-4o9s:
Crystal structure of Retinol-Binding Protein 4 (RBP4)in complex with a non-retinoid ligand

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