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- ChemComp-790: 1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 790
NameName: 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate / Synonyms: RU79073

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Chemical information

Composition
Formula: C9H12NO4P / Number of atoms: 27 / Formula weight: 229.17 / Formal charge: 0
Others

1o4f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 790 / Model coordinates PDB-ID: 1O4F
History
Create componentJun 20, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / 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 10.04O=P(O)(O)Oc1cccc2c1NCCC2
CACTVS 3.341O[P](O)(=O)Oc1cccc2CCCNc12
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)OP(=O)(O)O)NCCC2

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SMILES CANONICAL

CACTVS 3.341O[P](O)(=O)Oc1cccc2CCCNc12
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)OP(=O)(O)O)NCCC2

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InChI

InChI 1.03InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)

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InChIKey

InChI 1.03NSJSAHCLJYVEDM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate
OpenEye OEToolkits 1.5.01,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1o4f:
CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU79073.

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