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- ChemComp-L20: (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L20
NameName: (2S)-1-(1H-indol-3-yl)-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine

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Chemical information

Composition
Formula: C24H23N5O / Number of atoms: 53 / Formula weight: 397.472 / Formal charge: 0
Others

2jdr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L20 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2JDR
History
Create componentJan 12, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / 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 10.04n2c(c1cc(ccc1n2)c5cc(OCC(N)Cc4c3ccccc3nc4)cnc5)C
CACTVS 3.341Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4c[nH]c5ccccc45)c3
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4c[nH]c5c4cccc5)N

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SMILES CANONICAL

CACTVS 3.341Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N

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InChI

InChI 1.03InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1

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InChIKey

InChI 1.03YWTBGJGMTBHQTM-IBGZPJMESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-2jdr:
STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A-443654

PDB-2jds:
Structure of cAMP-dependent protein kinase complexed with A-443654

PDB-2jdv:
Structure of PKA-PKB chimera complexed with A-443654

PDB-2uzu:
PKA structures of indazole-pyridine series of AKT inhibitors

PDB-5dgz:
Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors

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