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- ChemComp-AOJ: (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: AOJ
NameName: (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione

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Chemical information

Composition
Formula: C12H9FN2O2 / Number of atoms: 26 / Formula weight: 232.21 / Formal charge: 0
Others

5whr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AOJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WHR
History
Create componentJul 20, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / 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 12.01N1C(=O)CC(C1=O)c3cnc2c3cc(cc2)F
CACTVS 3.385Fc1ccc2[nH]cc([CH]3CC(=O)NC3=O)c2c1
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)c(c[nH]2)[C@H]3CC(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m1/s1

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InChIKey

InChI 1.03MXKLDYKORJEOPR-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
OpenEye OEToolkits 2.0.6(3~{R})-3-(5-fluoranyl-1~{H}-indol-3-yl)pyrrolidine-2,5-dione

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PDB entries

Showing all 2 items

PDB-5whr:
Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate.

PDB-6pz1:
Crystal Structure of human Indoleamine 2,3-Dioxygenase 1 in complex with PF-06840003 in Active Site and Si site

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