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- ChemComp-SLX: (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]iso... -

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Basic information

EntryDatabase: PDB chemical components / ID: SLX
NameName: (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol
Synonyms: (S)-scoulerine

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Chemical information

Composition
Formula: C19H21NO4 / Number of atoms: 45 / Formula weight: 327.374 / Formal charge: 0
Others

3fw9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SLX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FW9
History
Create componentJan 20, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04Oc1c4c(ccc1OC)CC3c2c(cc(OC)c(O)c2)CCN3C4
CACTVS 3.341COc1ccc2C[CH]3N(CCc4cc(OC)c(O)cc34)Cc2c1O
OpenEye OEToolkits 1.5.0COc1ccc2c(c1O)CN3CCc4cc(c(cc4C3C2)O)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O
OpenEye OEToolkits 1.5.0COc1ccc2c(c1O)C[N@]3CCc4cc(c(cc4[C@@H]3C2)O)OC

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InChI

InChI 1.03InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1

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InChIKey

InChI 1.03KNWVMRVOBAFFMH-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol
OpenEye OEToolkits 1.5.0(7R,13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol

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PDB entries

Showing all 6 items

PDB-3fw9:
Structure of berberine bridge enzyme in complex with (S)-scoulerine

PDB-6i6k:
Papaver somniferum O-methyltransferase 1

PDB-6i6m:
Papaver somniferum O-methyltransferase 1

PDB-6i6n:
Papaver somniferum O-methyltransferase 1

PDB-6neh:
N191D, F205S mutant of scoulerine 9-O-methyltransferase from Thalictrum flavum complexed with (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol and S-ADENOSYL-L-HOMOCYSTEINE

PDB-6nej:
scoulerine 9-O-methyltransferase from Thalictrum flavum complexed (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol and with S-ADENOSYL-L-HOMOCYSTEINE

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