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- ChemComp-5PK: (1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl... -

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Basic information

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

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Chemical information

Composition
Formula: C18H22N2O / Number of atoms: 43 / Formula weight: 282.38 / Formal charge: 0
Others

5ek3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5PK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EK3
History
Create componentNov 4, 2015
Initial releaseDec 23, 2015
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

CACTVS 3.385O[CH](C[CH]1n2cncc2c3ccccc13)C4CCCCC4
OpenEye OEToolkits 2.0.4c1ccc2c(c1)-c3cncn3C2CC(C4CCCCC4)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](C[C@@H]1n2cncc2c3ccccc13)C4CCCCC4
OpenEye OEToolkits 2.0.4c1ccc2c(c1)-c3cncn3[C@H]2C[C@H](C4CCCCC4)O

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InChI

InChI 1.03InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m0/s1

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InChIKey

InChI 1.03YTRRAUACYORZLX-FUHWJXTLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-5ek3:
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue

PDB-7lu7:
Human TDO (hTDO) in complex with NLG919 analog

PDB-9esd:
Holo TDO with a bound inhibitor

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