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- ChemComp-8HT: ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8HT
NameName: ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-phenyl-benzamide

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Chemical information

Composition
Formula: C26H26FN5O / Number of atoms: 59 / Formula weight: 443.516 / Formal charge: 0
Others

5n0m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8HT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N0M
History
Create componentFeb 7, 2017
Other modificationFeb 7, 2017
Initial releaseMay 24, 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 3.385FCC(=N)NCCC[CH](NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2)C(=O)NC(CCCNC(=N)CF)c3[nH]c4ccccc4n3

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SMILES CANONICAL

CACTVS 3.385FCC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.6[H]/N=C(\CF)/NCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3ccc(cc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1

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InChIKey

InChI 1.03YLSHDLCSANAKPH-QHCPKHFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-phenyl-benzamide

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PDB entries

Showing all 1 items

PDB-5n0m:
hPAD4 crystal complex with BB-F-amidine

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