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- ChemComp-7LX: (2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)et... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7LX
NameName: (2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid
Synonyms: 2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid

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Chemical information

Composition
Formula: C20H20N2O4 / Number of atoms: 46 / Formula weight: 352.384 / Formal charge: 0
Others

5pb0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7LX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PB0
History
Create componentDec 13, 2016
Initial releaseJun 21, 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

CACTVS 3.385CCOc1ccc(cc1OC)[CH](Nc2ccc3cnccc3c2)C(O)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1OC)C(C(=O)O)Nc2ccc3cnccc3c2

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1OC)[C@@H](Nc2ccc3cnccc3c2)C(O)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1OC)[C@H](C(=O)O)Nc2ccc3cnccc3c2

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InChI

InChI 1.03InChI=1S/C20H20N2O4/c1-3-26-17-7-5-14(11-18(17)25-2)19(20(23)24)22-16-6-4-15-12-21-9-8-13(15)10-16/h4-12,19,22H,3H2,1-2H3,(H,23,24)/t19-/m1/s1

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InChIKey

InChI 1.03IHYCOARTGIZNKD-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-5pb0:
Crystal Structure of Factor VIIa in complex with 2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid

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