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- ChemComp-0BR: (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 0BR
NameName: (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol

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Chemical information

Composition
Formula: C20H26N2O2 / Number of atoms: 50 / Formula weight: 326.433 / Formal charge: 0
Others

3u88

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0BR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U88
History
Create componentNov 19, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(CC)C3)cc4)C
CACTVS 3.370CC[CH]1C[N]2CC[CH]1C[CH]2[CH](O)c3ccnc4ccc(OC)cc34
OpenEye OEToolkits 1.7.6CCC1CN2CCC1CC2C(c3ccnc4c3cc(cc4)OC)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34
OpenEye OEToolkits 1.7.6CC[C@H]1C[N@]2CC[C@@H]1C[C@H]2[C@@H](c3ccnc4c3cc(cc4)OC)O

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InChI

InChI 1.03InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14+,19-,20+/m0/s1

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InChIKey

InChI 1.03LJOQGZACKSYWCH-FOEVPDMQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol
OpenEye OEToolkits 1.7.6(R)-[(1R,2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

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PDB entries

Showing all 1 items

PDB-3u88:
Crystal structure of human menin in complex with MLL1 and LEDGF

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