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- ChemComp-FZA: (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3'... -

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Basic information

EntryDatabase: PDB chemical components / ID: FZA
NameName: (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one

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Chemical information

Composition
Formula: C21H21N3O3 / Number of atoms: 48 / Formula weight: 363.41 / Formal charge: 0
Others

6d77
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FZA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D77
History
Create componentApr 27, 2018
Initial releaseJan 20, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01c1ccc5c(c1OC)C(N4C(c2c(c3c(n2)cccc3OC)CC4)N5C)=O
CACTVS 3.385COc1cccc2[nH]c3[CH]4N(C)c5cccc(OC)c5C(=O)N4CCc3c12
OpenEye OEToolkits 2.0.6CN1c2cccc(c2C(=O)N3C1c4c(c5c([nH]4)cccc5OC)CC3)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc2[nH]c3[C@H]4N(C)c5cccc(OC)c5C(=O)N4CCc3c12
OpenEye OEToolkits 2.0.6CN1c2cccc(c2C(=O)N3[C@H]1c4c(c5c([nH]4)cccc5OC)CC3)OC

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InChI

InChI 1.03InChI=1S/C21H21N3O3/c1-23-14-7-5-9-16(27-3)18(14)21(25)24-11-10-12-17-13(22-19(12)20(23)24)6-4-8-15(17)26-2/h4-9,20,22H,10-11H2,1-3H3/t20-/m0/s1

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InChIKey

InChI 1.03FFAIVCGLKMKWII-FQEVSTJZSA-N

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PDB entries

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PDB-6vbi:
crystal structure of PDE5 in complex with a non-competitive inhibitor

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