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- ChemComp-T1T: 7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: T1T
NameName: 7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide

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Chemical information

Composition
Formula: C17H12F3N5OS / Number of atoms: 39 / Formula weight: 391.37 / Formal charge: 0
Others

7b7s

Type: non-polymer / PDB classification: HETAIN / Three letter code: T1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B7S
History
Create componentDec 11, 2020
Initial releaseAug 4, 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 3.385FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5CC[S](=O)Cc25
OpenEye OEToolkits 2.0.7c1cc2c(c3c1[nH]nc3)c4c(c(n2)c5cn[nH]c5C(F)(F)F)CS(=O)CC4

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5CC[S@@](=O)Cc25
OpenEye OEToolkits 2.0.7c1cc2c(c3c1[nH]nc3)c4c(c(n2)c5cn[nH]c5C(F)(F)F)CS(=O)CC4

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InChI

InChI 1.03InChI=1S/C17H12F3N5OS/c18-17(19,20)16-10(6-22-25-16)15-11-7-27(26)4-3-8(11)14-9-5-21-24-12(9)1-2-13(14)23-15/h1-2,5-6H,3-4,7H2,(H,21,24)(H,22,25)/t27-/m1/s1

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InChIKey

InChI 1.03UGLMDRPTTBWXIB-HHHXNRCGSA-N

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PDB entries

Showing all 1 items

PDB-7b7s:
CDK2/cyclin A2 in complex with 3H-pyrazolo[4,3-f]quinoline-based derivative HSD1368

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