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- ChemComp-2VV: N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2VV
NameName: N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

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Chemical information

Composition
Formula: C25H26N8O / Number of atoms: 60 / Formula weight: 454.527 / Formal charge: 0
Others

4ppb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2VV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PPB
History
Create componentFeb 27, 2014
Initial releaseJun 4, 2014
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

ACDLabs 12.01O=C(Nc1cn(nc1)C(c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45
CACTVS 3.385CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5
OpenEye OEToolkits 1.7.6CN(C)CCC(c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5

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SMILES CANONICAL

CACTVS 3.385CN(C)CC[C@H](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5
OpenEye OEToolkits 1.7.6CN(C)CC[C@@H](c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5

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InChI

InChI 1.03InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1

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InChIKey

InChI 1.03NCXHAHGMYXETMO-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
OpenEye OEToolkits 1.7.6N-[1-[(1S)-3-(dimethylamino)-1-phenyl-propyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4ppb:
ITK kinase domain with compound 28 (N-{1-[(1S)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)

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