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- ChemComp-676: N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PYRIDINYL)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 676
NameName: N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-A]pyrazin-4-yl]acetamide

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Chemical information

Composition
Formula: C22H22FN5O2 / Number of atoms: 52 / Formula weight: 407.441 / Formal charge: 0
Others

4bzo

Type: non-polymer / PDB classification: HETAIN / Three letter code: 676 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BZO
History
Create componentJul 29, 2013
Initial releaseOct 30, 2013
Other modificationApr 29, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Fc4nccc(c1cn2c(c1)C(=O)NCC2CC(=O)NC(c3ccccc3)CN)c4
CACTVS 3.385NC[CH](NC(=O)C[CH]1CNC(=O)c2cc(cn12)c3ccnc(F)c3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(CN)NC(=O)CC2CNC(=O)c3n2cc(c3)c4ccnc(c4)F

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SMILES CANONICAL

CACTVS 3.385NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(cn12)c3ccnc(F)c3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@@H](CN)NC(=O)C[C@H]2CNC(=O)c3n2cc(c3)c4ccnc(c4)F

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InChI

InChI 1.03InChI=1S/C22H22FN5O2/c23-20-9-15(6-7-25-20)16-8-19-22(30)26-12-17(28(19)13-16)10-21(29)27-18(11-24)14-4-2-1-3-5-14/h1-9,13,17-18H,10-12,24H2,(H,26,30)(H,27,29)/t17-,18+/m0/s1

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InChIKey

InChI 1.03MCZCAWWHZGEUFE-ZWKOTPCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoropyridin-4-yl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
OpenEye OEToolkits 1.7.6N-[(1S)-2-azanyl-1-phenyl-ethyl]-2-[(4S)-7-(2-fluoranylpyridin-4-yl)-1-oxidanylidene-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-4bzo:
Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone inhibitor

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