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- ChemComp-OTS: 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: OTS
NameName: 4-(2S-amino-1-hydroxyethyl)phenol / Synonyms: S-OCTOPAMINE

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Chemical information

Composition
Formula: C8H11NO2 / Number of atoms: 22 / Formula weight: 153.178 / Formal charge: 0
Others

1rg1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OTS / Model coordinates PDB-ID: 1RG1
History
Create componentNov 12, 2003
Modify descriptorJun 4, 2011
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

ACDLabs 10.04OC(c1ccc(O)cc1)CN
CACTVS 3.341NC[CH](O)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(CN)O)O

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SMILES CANONICAL

CACTVS 3.341NC[C@@H](O)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](CN)O)O

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InChI

InChI 1.03InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1

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InChIKey

InChI 1.03QHGUCRYDKWKLMG-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(1S)-2-amino-1-hydroxyethyl]phenol
OpenEye OEToolkits 1.5.04-[(1S)-2-amino-1-hydroxy-ethyl]phenol

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PDB entries

Showing all 6 items

PDB-1rg1:
Crystal structure of human Tyrosyl-DNA Phosphodiesterase complexed with vanadate, octopamine, and tetranucleotide AGTT

PDB-1rg2:
Crystal structure of human Tyrosyl-DNA Phosphodiesterase complexed with vanadate, octopamine, and tetranucleotide AGTA

PDB-1rgt:
Crystal structure of human Tyrosyl-DNA Phosphodiesterase complexed with vanadate, octopamine, and tetranucleotide AGTC

PDB-1rgu:
The crystal structure of human Tyrosyl-DNA Phosphodiesterase complexed with vanadate, octopamine, and tetranucleotide AGTG

PDB-1rh0:
Crystal structure of human Tyrosyl-DNA Phosphodiesterase complexed with vanadate, octopamine and trinucleotide GTT

PDB-8eef:
C. ammoniagenes monoamine oxidase (MAO) bound to octopamine

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