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- ChemComp-7S4: N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7S4
NameName: N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
Synonyms: antagonist A740003

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Chemical information

Composition
Formula: C26H30N6O3 / Number of atoms: 65 / Formula weight: 474.555 / Formal charge: 0
Others

5u1u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7S4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U1U
History
Create componentDec 2, 2016
Initial releaseJan 11, 2017
Modify synonymsMar 1, 2021
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 12.01c1(cc(c(OC)cc1)OC)CC(NC(C(C)(C)C)N\C(=N/C#N)Nc2cccc3c2cccn3)=O
CACTVS 3.385COc1ccc(CC(=O)N[CH](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC
OpenEye OEToolkits 2.0.6CC(C)(C)C(NC(=O)Cc1ccc(c(c1)OC)OC)NC(=NC#N)Nc2cccc3c2cccn3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC(=O)N[C@@H](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC
OpenEye OEToolkits 2.0.6CC(C)(C)[C@@H](NC(=O)Cc1ccc(c(c1)OC)OC)N/C(=N\C#N)/Nc2cccc3c2cccn3

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InChI

InChI 1.03InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1

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InChIKey

InChI 1.03PUHSRMSFDASMAE-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
OpenEye OEToolkits 2.0.6~{N}-[(1~{R})-1-[[(~{Z})-~{N}'-cyano-~{N}-quinolin-5-yl-carbamimidoyl]amino]-2,2-dimethyl-propyl]-2-(3,4-dimethoxyphenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-5u1u:
Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist A740003

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