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- ChemComp-706: N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 706
NameName: N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C22H23N5O / Number of atoms: 51 / Formula weight: 373.451 / Formal charge: 0
Others

3efl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 706 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EFL
History
Create componentSep 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / 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 10.04O=C(c2cccnc2NCc1ccncc1)Nc3ccc4c(c3)NCC4(C)C
CACTVS 3.341CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12
OpenEye OEToolkits 1.5.0CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12
OpenEye OEToolkits 1.5.0CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C

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InChI

InChI 1.03InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)

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InChIKey

InChI 1.03RAHBGWKEPAQNFF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3efl:
Crystal structure of the VEGFR2 kinase domain in complex with motesanib

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