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- ChemComp-SAF: 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SAF
NameName: 3-[(1S)-1-(dimethylamino)ethyl]phenol

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Chemical information

Composition
Formula: C10H15NO / Number of atoms: 27 / Formula weight: 165.232 / Formal charge: 0
Others

1gqr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SAF / Model coordinates PDB-ID: 1GQR
History
Create componentDec 4, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04Oc1cc(ccc1)C(N(C)C)C
CACTVS 3.341C[CH](N(C)C)c1cccc(O)c1
OpenEye OEToolkits 1.5.0CC(c1cccc(c1)O)N(C)C

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SMILES CANONICAL

CACTVS 3.341C[C@H](N(C)C)c1cccc(O)c1
OpenEye OEToolkits 1.5.0C[C@@H](c1cccc(c1)O)N(C)C

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InChI

InChI 1.03InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1

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InChIKey

InChI 1.03GQZXRLWUYONVCP-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(1S)-1-(dimethylamino)ethyl]phenol
OpenEye OEToolkits 1.5.03-[(1S)-1-dimethylaminoethyl]phenol

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PDB entries

Showing all 2 items

PDB-1gqr:
ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH RIVASTIGMINE

PDB-1gqs:
ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH NAP

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