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- ChemComp-8HW: 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8HW
NameName: 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid

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Chemical information

Composition
Formula: C27H25F2NO6 / Number of atoms: 61 / Formula weight: 497.487 / Formal charge: 0
Others

5n2f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8HW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N2F
History
Create componentFeb 7, 2017
Other modificationFeb 8, 2017
Initial releaseJun 28, 2017
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

CACTVS 3.385Cc1c(COc2cc(F)c(CNCC(=O)CC(O)=O)cc2F)cccc1c3ccc4OCCOc4c3
OpenEye OEToolkits 2.0.6Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4F)CNCC(=O)CC(=O)O)F

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SMILES CANONICAL

CACTVS 3.385Cc1c(COc2cc(F)c(CNCC(=O)CC(O)=O)cc2F)cccc1c3ccc4OCCOc4c3
OpenEye OEToolkits 2.0.6Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4F)CNCC(=O)CC(=O)O)F

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InChI

InChI 1.03InChI=1S/C27H25F2NO6/c1-16-18(3-2-4-21(16)17-5-6-24-26(10-17)35-8-7-34-24)15-36-25-12-22(28)19(9-23(25)29)13-30-14-20(31)11-27(32)33/h2-6,9-10,12,30H,7-8,11,13-15H2,1H3,(H,32,33)

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InChIKey

InChI 1.03PRHIMIDCCNVQEI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid

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PDB entries

Showing all 1 items

PDB-5n2f:
Structure of PD-L1/small-molecule inhibitor complex

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