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- ChemComp-8FQ: ~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8FQ
NameName: ~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1,2-dihydroisoindole-4-carboxamide

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Chemical information

Composition
Formula: C24H27FN6O3 / Number of atoms: 61 / Formula weight: 466.508 / Formal charge: 0
Others

5n0y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8FQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N0Y
History
Create componentFeb 6, 2017
Initial releaseMay 24, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385COc1cccc2n(C)c(nc12)[CH](CCCNC(=N)CF)NC(=O)c3cccc4CNC(=O)c34
OpenEye OEToolkits 2.0.6Cn1c2cccc(c2nc1C(CCCNC(=N)CF)NC(=O)c3cccc4c3C(=O)NC4)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc2n(C)c(nc12)[C@H](CCCNC(=N)CF)NC(=O)c3cccc4CNC(=O)c34
OpenEye OEToolkits 2.0.6[H]/N=C(\CF)/NCCC[C@@H](c1nc2c(n1C)cccc2OC)NC(=O)c3cccc4c3C(=O)NC4

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InChI

InChI 1.03InChI=1S/C24H27FN6O3/c1-31-17-9-4-10-18(34-2)21(17)30-22(31)16(8-5-11-27-19(26)12-25)29-23(32)15-7-3-6-14-13-28-24(33)20(14)15/h3-4,6-7,9-10,16H,5,8,11-13H2,1-2H3,(H2,26,27)(H,28,33)(H,29,32)/t16-/m0/s1

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InChIKey

InChI 1.03DMTSALXYYYZIBF-INIZCTEOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1,2-dihydroisoindole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5n0y:
hPAD4 crystal complex with AFM-30a

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