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- ChemComp-1WS: N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WS
NameName: N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide

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Chemical information

Composition
Formula: C18H20FN7O / Number of atoms: 47 / Formula weight: 369.396 / Formal charge: 0
Others

4bkz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1WS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BKZ
History
Create componentApr 30, 2013
Initial releaseAug 21, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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 12.01Fc1cccc(c1)Nc2c4c(nn2)CCc3c(nnc34)C(=O)NCCCN
CACTVS 3.385NCCCNC(=O)c1n[nH]c2c1CCc3n[nH]c(Nc4cccc(F)c4)c23
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)Nc2c-3c(n[nH]2)CCc4c3[nH]nc4C(=O)NCCCN

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SMILES CANONICAL

CACTVS 3.385NCCCNC(=O)c1n[nH]c2c1CCc3n[nH]c(Nc4cccc(F)c4)c23
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)Nc2c-3c(n[nH]2)CCc4c3[nH]nc4C(=O)NCCCN

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InChI

InChI 1.03InChI=1S/C18H20FN7O/c19-10-3-1-4-11(9-10)22-17-14-13(23-26-17)6-5-12-15(14)24-25-16(12)18(27)21-8-2-7-20/h1,3-4,9H,2,5-8,20H2,(H,21,27)(H,24,25)(H2,22,23,26)

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InChIKey

InChI 1.03FUQIWUOPEIFERV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-1,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
OpenEye OEToolkits 1.9.2N-(3-azanylpropyl)-8-[(3-fluorophenyl)amino]-1,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4bkz:
Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with a benzodipyrazole inhibitor

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