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- ChemComp-G9P: (11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoquinoline-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9P
NameName: (11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoquinoline-10-sulfonic acid
Synonyms: 1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H)-one-10-sulphonic acid

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Chemical information

Composition
Formula: C15H11NO5S / Number of atoms: 33 / Formula weight: 317.317 / Formal charge: 0
Others

3ki4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KI4
History
Create componentNov 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

CACTVS 3.352O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[CH](c2c1)c34
OpenEye OEToolkits 1.7.0c1cc2c3c(c1)Oc4ccc(cc4C3CNC2=O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.352O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[C@H](c2c1)c34
OpenEye OEToolkits 1.7.0c1cc2c3c(c1)Oc4ccc(cc4[C@H]3CNC2=O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C15H11NO5S/c17-15-9-2-1-3-13-14(9)11(7-16-15)10-6-8(22(18,19)20)4-5-12(10)21-13/h1-6,11H,7H2,(H,16,17)(H,18,19,20)/t11-/m1/s1

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InChIKey

InChI 1.03XIIAPOBAFRAUGJ-LLVKDONJSA-N

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PDB entries

Showing all 1 items

PDB-3ki4:
Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-P

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