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- ChemComp-AVR: (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: AVR
NameName: (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
Synonyms: (R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one

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Chemical information

Composition
Formula: C13H17N3O / Number of atoms: 34 / Formula weight: 231.294 / Formal charge: 0
Others

3ijg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AVR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IJG
History
Create componentSep 11, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 11.02O=C(c1c2ccccn2nc1C(C)C)C(N)C
CACTVS 3.352CC(C)c1nn2ccccc2c1C(=O)[CH](C)N
OpenEye OEToolkits 1.7.0CC(C)c1c(c2ccccn2n1)C(=O)C(C)N

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SMILES CANONICAL

CACTVS 3.352CC(C)c1nn2ccccc2c1C(=O)[C@@H](C)N
OpenEye OEToolkits 1.7.0C[C@H](C(=O)c1c2ccccn2nc1C(C)C)N

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InChI

InChI 1.03InChI=1S/C13H17N3O/c1-8(2)12-11(13(17)9(3)14)10-6-4-5-7-16(10)15-12/h4-9H,14H2,1-3H3/t9-/m1/s1

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InChIKey

InChI 1.03JLKPIOQFGACSJO-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2R)-2-amino-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
OpenEye OEToolkits 1.6.1(2R)-2-azanyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one

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PDB entries

Showing all 3 items

PDB-3ijg:
Macrophage Migration Inhibitory Factor (MIF) Bound to the (R)-Stereoisomer of AV1013

PDB-3ijj:
Ternary Complex of Macrophage Migration Inhibitory Factor (MIF) Bound Both to 4-hydroxyphenylpyruvate and to the Allosteric Inhibitor AV1013 (R-stereoisomer)

PDB-4grr:
characterization of N- and C- terminus mutants of human MIF

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