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- ChemComp-RCV: methyl [3-(aminomethyl)phenoxy]acetate -

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Basic information

EntryDatabase: PDB chemical components / ID: RCV
NameName: methyl [3-(aminomethyl)phenoxy]acetate

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Chemical information

Composition
Formula: C10H13NO3 / Number of atoms: 27 / Formula weight: 195.215 / Formal charge: 0
Others

5rc8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RCV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RC8
History
Create componentFeb 10, 2020
Modify model coordinates codeMar 19, 2020
Initial releaseJun 3, 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 12.01c1ccc(CN)cc1OCC(=O)OC
CACTVS 3.385COC(=O)COc1cccc(CN)c1
OpenEye OEToolkits 2.0.6COC(=O)COc1cccc(c1)CN

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SMILES CANONICAL

CACTVS 3.385COC(=O)COc1cccc(CN)c1
OpenEye OEToolkits 2.0.6COC(=O)COc1cccc(c1)CN

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InChI

InChI 1.03InChI=1S/C10H13NO3/c1-13-10(12)7-14-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3

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InChIKey

InChI 1.03HUXMCFLTUUEWMA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl [3-(aminomethyl)phenoxy]acetate
OpenEye OEToolkits 2.0.6methyl 2-[3-(aminomethyl)phenoxy]ethanoate

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PDB entries

Showing all 3 items

PDB-5r26:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G02, DMSO-free

PDB-5rc8:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library G02a

PDB-9rqc:
Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry G02

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