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- ChemComp-PX9: Pramocaine -

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Basic information

EntryDatabase: PDB chemical components / ID: PX9
NameName: Pramocaine

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Chemical information

Composition
Formula: C17H27NO3 / Number of atoms: 48 / Formula weight: 293.401 / Formal charge: 0
Others

4y0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PX9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y0Q
History
Create componentFeb 6, 2015
Initial releaseJul 1, 2015
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 12.01O(c2ccc(OCCCN1CCOCC1)cc2)CCCC
CACTVS 3.385CCCCOc1ccc(OCCCN2CCOCC2)cc1
OpenEye OEToolkits 1.9.2CCCCOc1ccc(cc1)OCCCN2CCOCC2

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SMILES CANONICAL

CACTVS 3.385CCCCOc1ccc(OCCCN2CCOCC2)cc1
OpenEye OEToolkits 1.9.2CCCCOc1ccc(cc1)OCCCN2CCOCC2

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InChI

InChI 1.03InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3

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InChIKey

InChI 1.03DQKXQSGTHWVTAD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[3-(4-butoxyphenoxy)propyl]morpholine
OpenEye OEToolkits 1.9.24-[3-(4-butoxyphenoxy)propyl]morpholine

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PDB entries

Showing all 6 items

PDB-4y0q:
Bovine beta-lactoglobulin complex with pramocaine crystallized from sodium citrate (BLG-PRM1)

PDB-4y0r:
Bovine beta-lactoglobulin complex with pramocaine crystallized from ammonium sulphate (BLG-PRM2)

PDB-4y0s:
Goat beta-lactoglobulin complex with pramocaine (GLG-PRM)

PDB-7z9z:
Mutant L39Y of recombinant bovine beta-lactoglobulin in complex with pramocaine

PDB-7za0:
Mutant L58F of recombinant bovine beta-lactoglobulin in complex with pramocaine

PDB-7zcd:
Mutant L39Y-L58F of recombinant bovine beta-lactoglobulin in complex with pramocaine

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