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- ChemComp-UC8: ~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: UC8
NameName: ~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C35H36N6O3 / Number of atoms: 80 / Formula weight: 588.699 / Formal charge: 0
Others

7nh5

Type: non-polymer / PDB classification: HETAIN / Three letter code: UC8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NH5
History
Create componentFeb 10, 2021
Initial releaseSep 8, 2021
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 3.385CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(cc5c6ccccc6)C(=O)NC)c2c1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)C(=O)NC)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(cc5c6ccccc6)C(=O)NC)c2c1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)C(=O)NC)c6ccccc6

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InChI

InChI 1.03InChI=1S/C35H36N6O3/c1-3-32(42)38-27-13-14-30-31(20-27)41(35(44)39-30)28-15-17-40(18-16-28)22-23-9-11-25(12-10-23)33-29(24-7-5-4-6-8-24)19-26(21-37-33)34(43)36-2/h4-14,19-21,28H,3,15-18,22H2,1-2H3,(H,36,43)(H,38,42)(H,39,44)

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InChIKey

InChI 1.03DHCFQGXSUHCKEE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nh5:
Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 6

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