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- ChemComp-R4I: (8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R4I
NameName: (8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

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Chemical information

Composition
Formula: C29H30N4O2 / Number of atoms: 65 / Formula weight: 466.574 / Formal charge: 0
Others

8bpy

Type: non-polymer / PDB classification: HETAIN / Three letter code: R4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BPY
History
Create componentNov 23, 2022
Initial releaseDec 28, 2022
Modify aromatic flagDec 29, 2022
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 3.385CCC[CH]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N
OpenEye OEToolkits 2.0.7CCCC1CN(CC2=C1NC(=O)C(=C2c3ccc(cc3)C)C#N)CC(=O)N4CCc5c4cccc5

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SMILES CANONICAL

CACTVS 3.385CCC[C@H]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N
OpenEye OEToolkits 2.0.7CCC[C@H]1CN(CC2=C1NC(=O)C(=C2c3ccc(cc3)C)C#N)CC(=O)N4CCc5c4cccc5

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InChI

InChI 1.06InChI=1S/C29H30N4O2/c1-3-6-22-16-32(18-26(34)33-14-13-20-7-4-5-8-25(20)33)17-24-27(21-11-9-19(2)10-12-21)23(15-30)29(35)31-28(22)24/h4-5,7-12,22H,3,6,13-14,16-18H2,1-2H3,(H,31,35)/t22-/m0/s1

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InChIKey

InChI 1.06TVUOEVCKUGISBU-QFIPXVFZSA-N

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PDB entries

Showing all 1 items

PDB-8bpy:
X-RAY STRUCTURE OF PDE9A IN COMPLEX WITH Inhibitor 13A

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