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- ChemComp-F6E: (6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: F6E
NameName: (6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

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Chemical information

Composition
Formula: C25H28N4O2 / Number of atoms: 59 / Formula weight: 416.515 / Formal charge: 0
Others

6gom

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F6E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GOM
History
Create componentJun 1, 2018
Initial releaseFeb 6, 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

CACTVS 3.385CCCN1CCN(C[CH](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4
OpenEye OEToolkits 2.0.6CCCN1CCN(CC(C1=O)Cc2ccc(cc2)c3ccccc3)C(=O)c4c[nH]cn4

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SMILES CANONICAL

CACTVS 3.385CCCN1CCN(C[C@H](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4
OpenEye OEToolkits 2.0.6CCCN1CCN(C[C@@H](C1=O)Cc2ccc(cc2)c3ccccc3)C(=O)c4c[nH]cn4

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InChI

InChI 1.03InChI=1S/C25H28N4O2/c1-2-12-28-13-14-29(25(31)23-16-26-18-27-23)17-22(24(28)30)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,16,18,22H,2,12-15,17H2,1H3,(H,26,27)/t22-/m0/s1

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InChIKey

InChI 1.03NXIUWTFGGYLRTA-QFIPXVFZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

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PDB entries

Showing all 1 items

PDB-6gom:
KRAS-169 Q61H GPPNHP + PPIN-1

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