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- ChemComp-08N: noscapine -

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Basic information

EntryDatabase: PDB chemical components / ID: 08N
NameName: noscapine
Synonyms: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one
Commentalkaloid*YM

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Chemical information

Composition
Formula: C22H23NO7 / Number of atoms: 53 / Formula weight: 413.421 / Formal charge: 0
Others

7n4z

Type: non-polymer / PDB classification: HETAIN / Three letter code: 08N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N4Z
History
Create componentJun 7, 2021
Initial releaseJun 29, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01COc1c2OCOc2cc2CCN(C)C(C3OC(=O)c4c(OC)c(ccc43)OC)c12
CACTVS 3.385COc1ccc2[CH](OC(=O)c2c1OC)[CH]3N(C)CCc4cc5OCOc5c(OC)c34
OpenEye OEToolkits 2.0.7CN1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3

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SMILES CANONICAL

CACTVS 3.385COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34
OpenEye OEToolkits 2.0.7CN1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3

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InChI

InChI 1.03InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1

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InChIKey

InChI 1.03AKNNEGZIBPJZJG-MSOLQXFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one
OpenEye OEToolkits 2.0.7(3~{S})-6,7-dimethoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one

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PDB entries

Showing all 2 items

PDB-7n4z:
Complex structure of NOS4 with noscapine

PDB-7uqn:
Pathogenesis related 10-10 noscapine complex

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