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- ChemComp-VP0: [(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: VP0
NameName: [(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

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Chemical information

Composition
Formula: C13H15NO3 / Number of atoms: 32 / Formula weight: 233.263 / Formal charge: 0
Others

5stq

Type: non-polymer / PDB classification: HETAIN / Three letter code: VP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5STQ
History
Create componentSep 2, 2022
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(O)CC1c2ccccc2CCN1C(C)=O
CACTVS 3.385CC(=O)N1CCc2ccccc2[CH]1CC(O)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCc2ccccc2C1CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCc2ccccc2[C@@H]1CC(O)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)O

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InChI

InChI 1.06InChI=1S/C13H15NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)/t12-/m0/s1

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InChIKey

InChI 1.06QZBDYCNMWXWQNV-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
OpenEye OEToolkits 2.0.72-[(1~{S})-2-ethanoyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5stq:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03B03 from the F2X-Universal Library

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