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- ChemComp-OY4: N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'... -

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Basic information

EntryDatabase: PDB chemical components / ID: OY4
NameName: N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide

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Chemical information

Composition
Formula: C15H16FN5O3S / Number of atoms: 41 / Formula weight: 365.383 / Formal charge: 0
Others

6pu7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OY4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PU7
History
Create componentJul 18, 2019
Initial releaseDec 4, 2019
External linksUniChem / ChemSpider / 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 12.01c2(ccc1CC(c1c2)NC(=N/O)\c3nonc3SCCNC(C)=O)F
CACTVS 3.385CC(=O)NCCSc1nonc1C(N[CH]2Cc3ccc(F)cc23)=NO
OpenEye OEToolkits 2.0.7CC(=O)NCCSc1c(non1)C(=NO)NC2Cc3c2cc(cc3)F

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCCSc1nonc1/C(N[C@H]2Cc3ccc(F)cc23)=N/O
OpenEye OEToolkits 2.0.7CC(=O)NCCSc1c(non1)/C(=N/O)/N[C@H]2Cc3c2cc(cc3)F

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InChI

InChI 1.03InChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1

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InChIKey

InChI 1.03IWTLWDCOKRYTFP-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide
OpenEye OEToolkits 2.0.7~{N}-[2-[[4-[(~{Z})-~{N}-[(7~{S})-4-fluoranyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-~{N}'-oxidanyl-carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6pu7:
Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide)

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