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- ChemComp-LGV: N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]... -

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Basic information

EntryDatabase: PDB chemical components / ID: LGV
NameName: N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide

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Chemical information

Composition
Formula: C19H17FN8O / Number of atoms: 46 / Formula weight: 392.39 / Formal charge: 0
Others

3nw7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LGV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NW7
History
Create componentJul 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01Fc1ncc(cc1)C(=O)NCc3nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5
CACTVS 3.370Fc1ccc(cn1)C(=O)NCc2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)CNC(=O)c3ccc(nc3)F)Nc4cc(n[nH]4)C5CC5

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(cn1)C(=O)NCc2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)CNC(=O)c3ccc(nc3)F)Nc4cc(n[nH]4)C5CC5

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InChI

InChI 1.03InChI=1S/C19H17FN8O/c20-15-6-5-12(9-21-15)19(29)22-10-17-24-18(14-2-1-7-28(14)27-17)23-16-8-13(25-26-16)11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H,22,29)(H2,23,24,25,26,27)

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InChIKey

InChI 1.03FQECDJFBKXFTIW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide
OpenEye OEToolkits 1.7.0N-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-6-fluoro-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3nw7:
Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with a carbon-linked proline isostere inhibitor (34)

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