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- ChemComp-REN: (S)-reticuline -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: REN
NameName: (S)-reticuline
Synonyms: (1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Commentalkaloid*YM

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Chemical information

Composition
Formula: C19H23NO4 / Number of atoms: 47 / Formula weight: 329.39 / Formal charge: 0
Others

3d2d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: REN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D2D
History
Create componentJun 4, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / 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(c1ccc(cc1O)CC3c2c(cc(OC)c(O)c2)CCN3C)C
CACTVS 3.341COc1ccc(C[CH]2N(C)CCc3cc(OC)c(O)cc23)cc1O
OpenEye OEToolkits 1.5.0CN1CCc2cc(c(cc2C1Cc3ccc(c(c3)O)OC)O)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O
OpenEye OEToolkits 1.5.0C[N@@]1CCc2cc(c(cc2[C@@H]1Cc3ccc(c(c3)O)OC)O)OC

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InChI

InChI 1.03InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1

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InChIKey

InChI 1.03BHLYRWXGMIUIHG-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
OpenEye OEToolkits 1.5.0(1S,2R)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

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PDB entries

Showing all 3 items

PDB-3d2d:
Structure of berberine bridge enzyme in complex with (S)-reticuline

PDB-3fwa:
Structure of berberine bridge enzyme, C166A variant in complex with (S)-reticuline

PDB-4ec3:
Structure of berberine bridge enzyme, H174A variant in complex with (S)-reticuline

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