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- ChemComp-5PF: (1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]i... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5PF
NameName: (1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol

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Chemical information

Composition
Formula: C18H21FN2O / Number of atoms: 43 / Formula weight: 300.371 / Formal charge: 0
Others

5ek4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5PF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EK4
History
Create componentNov 4, 2015
Initial releaseDec 23, 2015
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

CACTVS 3.385O[CH](C[CH]1n2cncc2c3cccc(F)c13)C4CCCCC4
OpenEye OEToolkits 2.0.4c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCCCC4)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](C[C@@H]1n2cncc2c3cccc(F)c13)C4CCCCC4
OpenEye OEToolkits 2.0.4c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)C[C@H](C4CCCCC4)O

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InChI

InChI 1.03InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2/t15-,17+/m0/s1

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InChIKey

InChI 1.03AKOIXTSNUPHRQM-DOTOQJQBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol

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PDB entries

Showing all 1 items

PDB-5ek4:
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue

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