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- ChemComp-NWE: 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: NWE
NameName: 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid

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Chemical information

Composition
Formula: C24H23NO3 / Number of atoms: 51 / Formula weight: 373.444 / Formal charge: 0
Others

6ts7

Type: non-polymer / PDB classification: HETAIN / Three letter code: NWE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TS7
History
Create componentDec 20, 2019
Initial releaseJul 8, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)Cc1ccccc1OCc2cccc(c2)c3ccc4CCNCc4c3
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3ccc4c(c3)CNCC4

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1ccccc1OCc2cccc(c2)c3ccc4CCNCc4c3
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3ccc4c(c3)CNCC4

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InChI

InChI 1.03InChI=1S/C24H23NO3/c26-24(27)14-21-5-1-2-7-23(21)28-16-17-4-3-6-19(12-17)20-9-8-18-10-11-25-15-22(18)13-20/h1-9,12-13,25H,10-11,14-16H2,(H,26,27)

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InChIKey

InChI 1.03PKSHGMOAJDEGBL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ts7:
Coagulation factor XI protease domain in complex with active site inhibitor

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