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- ChemComp-2PY: (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2PY
NameName: (2S)-1-{[5-(1H-indazol-5-yl)pyridin-3-yl]oxy}-3-[(7as)-7ah-indol-3-yl]propan-2-amine

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Chemical information

Composition
Formula: C23H21N5O / Number of atoms: 50 / Formula weight: 383.446 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2PY / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 17, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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

ACDLabs 10.04N1=CC(=C2C=CC=CC12)CC(N)COc5cc(c3cc4c(cc3)nnc4)cnc5
CACTVS 3.341N[CH](COc1cncc(c1)c2ccc3[nH]ncc3c2)CC4=C5C=CC=C[CH]5N=C4
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3cc(cnc3)OCC(CC4=C5C=CC=CC5N=C4)N)cn[nH]2

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SMILES CANONICAL

CACTVS 3.341N[C@H](COc1cncc(c1)c2ccc3[nH]ncc3c2)CC4=C5C=CC=C[C@@H]5N=C4
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3cc(cnc3)OC[C@H](CC4=C5C=CC=CC5N=C4)N)cn[nH]2

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InChI

InChI 1.03InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23?/m0/s1

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InChIKey

InChI 1.03CAASENZOSQYNPX-HSTJUUNISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-1-{[5-(1H-indazol-5-yl)pyridin-3-yl]oxy}-3-[(7aS)-7aH-indol-3-yl]propan-2-amine
OpenEye OEToolkits 1.5.0(2S)-1-(7aH-indol-3-yl)-3-[5-(1H-indazol-5-yl)pyridin-3-yl]oxy-propan-2-amine

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PDB entries

Showing all 1 items

PDB-2oh0:
Crystal structure of Protein Kinase A in complex with Pyridine-Pyrazolopyridine Based Inhibitors

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