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- ChemComp-0G2: 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 0G2
NameName: 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol

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Chemical information

Composition
Formula: C24H23N3OS / Number of atoms: 52 / Formula weight: 401.524 / Formal charge: 0
Others

3v8w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0G2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V8W
History
Create componentJan 5, 2012
External linksUniChem / ChemSpider / BindingDB / 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 12.01n3nc(c2cc1ccc(cc1n2)C(O)(CC)CC)c4sc(cc34)c5ccccc5
CACTVS 3.370CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)c5ccccc5)n[nH]3)O

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SMILES CANONICAL

CACTVS 3.370CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)c5ccccc5)n[nH]3)O

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InChI

InChI 1.03InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27)

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InChIKey

InChI 1.03YBKODNZGBUDZRA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
OpenEye OEToolkits 1.7.63-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol

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PDB entries

Showing all 1 items

PDB-3v8w:
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 469

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