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- ChemComp-NMW: [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: NMW
NameName: [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone

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Chemical information

Composition
Formula: C23H22N2O5 / Number of atoms: 52 / Formula weight: 406.431 / Formal charge: 0
Others

6tmq

Type: non-polymer / PDB classification: HETAIN / Three letter code: NMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TMQ
History
Create componentDec 6, 2019
Initial releaseOct 14, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)C(N(CC2)C(=O)c3ccc(cc3O)O)c4cccnc4

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN([C@H](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)[C@H](N(CC2)C(=O)c3ccc(cc3O)O)c4cccnc4

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InChI

InChI 1.03InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3/t22-/m1/s1

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InChIKey

InChI 1.03CLPZEFHDKKRVHY-JOCHJYFZSA-N

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PDB entries

Showing all 1 items

PDB-6tmq:
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

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