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- ChemComp-OUM: 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: OUM
NameName: 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile

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Chemical information

Composition
Formula: C25H22N4O / Number of atoms: 52 / Formula weight: 394.468 / Formal charge: 0
Others

6po8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OUM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PO8
History
Create componentJul 5, 2019
Initial releaseApr 29, 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 12.01c21c(c(cc(n1)N)C)ccc(c2)c3ccc(c(CN)c3)OCc4ccc(cc4)C#N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N

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InChI

InChI 1.03InChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29)

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InChIKey

InChI 1.03PKODNLRUHCVLDH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile
OpenEye OEToolkits 2.0.74-[[2-(aminomethyl)-4-(2-azanyl-4-methyl-quinolin-7-yl)phenoxy]methyl]benzenecarbonitrile

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PDB entries

Showing all 2 items

PDB-6po8:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile

PDB-6pp2:
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile

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