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- ChemComp-OUG: 7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: OUG
NameName: 7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine

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Chemical information

Composition
Formula: C17H17N3 / Number of atoms: 37 / Formula weight: 263.337 / Formal charge: 0
Others

6pnc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OUG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PNC
History
Create componentJul 3, 2019
Initial releaseApr 29, 2020
External linksUniChem / ChemSpider / 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 12.01c31c(c(C)cc(N)n1)ccc(c2cc(ccc2)CN)c3
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3cccc(CN)c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3cccc(c3)CN)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3cccc(CN)c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3cccc(c3)CN)N

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InChI

InChI 1.03InChI=1S/C17H17N3/c1-11-7-17(19)20-16-9-14(5-6-15(11)16)13-4-2-3-12(8-13)10-18/h2-9H,10,18H2,1H3,(H2,19,20)

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InChIKey

InChI 1.03IYZDGTYWMCMPLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine
OpenEye OEToolkits 2.0.77-[3-(aminomethyl)phenyl]-4-methyl-quinolin-2-amine

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PDB entries

Showing all 3 items

PDB-6pmx:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine

PDB-6pnc:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine

PDB-6pov:
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine

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