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- ChemComp-7RY: N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7RY
NameName: N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide
Synonyms: antagonist AZ10606120

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Chemical information

Composition
Formula: C25H34N4O2 / Number of atoms: 65 / Formula weight: 422.563 / Formal charge: 0
Others

5u1w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7RY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U1W
History
Create componentDec 2, 2016
Initial releaseJan 4, 2017
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 12.01C(Nc5ccc1c(cccc1NC(CC43CC2CC(CC(C2)C3)C4)=O)n5)CNCCO
CACTVS 3.385OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1
OpenEye OEToolkits 2.0.6c1cc2c(ccc(n2)NCCNCCO)c(c1)NC(=O)CC34CC5CC(C3)CC(C5)C4

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SMILES CANONICAL

CACTVS 3.385OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1
OpenEye OEToolkits 2.0.6c1cc2c(ccc(n2)NCCNCCO)c(c1)NC(=O)CC34CC5CC(C3)CC(C5)C4

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InChI

InChI 1.03InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)/t17-,18+,19-,25-

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InChIKey

InChI 1.03FQMZXMVHHKXGTM-DXSJEHQWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide
OpenEye OEToolkits 2.0.62-(1-adamantyl)-~{N}-[2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5u1w:
Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist AZ10606120

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