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- ChemComp-LY4: (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:1... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: LY4
NameName: (9R)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-dimethenodibenzo[E,K]pyrrolo[3,4-H][1,4,13]oxadia
Synonyms: LY333531

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Chemical information

Composition
Formula: C28H28N4O3 / Number of atoms: 63 / Formula weight: 468.547 / Formal charge: 0
Others

1uu3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LY4 / Model coordinates PDB-ID: 1UU3
History
Create componentDec 15, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C6NC(=O)C=5c1cn(c2ccccc12)CCOC(CN(C)C)CCn4c3ccccc3c(c4)C=56
CACTVS 3.341CN(C)C[CH]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56
OpenEye OEToolkits 1.5.0CN(C)CC1CCn2cc(c3c2cccc3)C4=C(c5cn(c6c5cccc6)CCO1)C(=O)NC4=O

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SMILES CANONICAL

CACTVS 3.341CN(C)C[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56
OpenEye OEToolkits 1.5.0CN(C)C[C@@H]1CCn2cc(c3c2cccc3)C4=C(c5cn(c6c5cccc6)CCO1)C(=O)NC4=O

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InChI

InChI 1.03InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1

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InChIKey

InChI 1.03ZCBUQCWBWNUWSU-SFHVURJKSA-N

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PDB entries

Showing all 2 items

PDB-1uu3:
Structure of human PDK1 kinase domain in complex with LY333531

PDB-2j2i:
Crystal Structure of the humab PIM1 in complex with LY333531

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