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- ChemComp-UCE: ~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]me... -

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Basic information

EntryDatabase: PDB chemical components / ID: UCE
NameName: ~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide

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Chemical information

Composition
Formula: C34H35N5O3 / Number of atoms: 77 / Formula weight: 561.673 / Formal charge: 0
Others

7nh4

Type: non-polymer / PDB classification: HETAIN / Three letter code: UCE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NH4
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(CO)cc5c6ccccc6)c2c1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)CO)c6ccccc6

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C34H35N5O3/c1-2-32(41)36-27-12-13-30-31(19-27)39(34(42)37-30)28-14-16-38(17-15-28)21-23-8-10-26(11-9-23)33-29(18-24(22-40)20-35-33)25-6-4-3-5-7-25/h3-13,18-20,28,40H,2,14-17,21-22H2,1H3,(H,36,41)(H,37,42)

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InChIKey

InChI 1.03XYDKMXKWNYYJAT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nh4:
Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 3

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