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- ChemComp-L9L: 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: L9L
NameName: 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one

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Chemical information

Composition
Formula: C21H19F3N4OS / Number of atoms: 49 / Formula weight: 432.462 / Formal charge: 0
Others

3l9l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L9L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L9L
History
Create componentApr 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 12.01FC(F)(F)c1ccc(cc1)CC(N)CNc2ncc(s2)c4ccc3NC(=O)Cc3c4
CACTVS 3.370N[CH](CNc1sc(cn1)c2ccc3NC(=O)Cc3c2)Cc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(ccc1CC(CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370N[C@H](CNc1sc(cn1)c2ccc3NC(=O)Cc3c2)Cc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(ccc1C[C@@H](CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H19F3N4OS/c22-21(23,24)15-4-1-12(2-5-15)7-16(25)10-26-20-27-11-18(30-20)13-3-6-17-14(8-13)9-19(29)28-17/h1-6,8,11,16H,7,9-10,25H2,(H,26,27)(H,28,29)/t16-/m0/s1

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InChIKey

InChI 1.03XPPKIHZJFAAJLB-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.7.05-[2-[[(2S)-2-azanyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one

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PDB entries

Showing all 1 items

PDB-3l9l:
Crystal structure of pka with compound 36

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