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- ChemComp-AHQ: (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]q... -

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Basic information

EntryDatabase: PDB chemical components / ID: AHQ
NameName: (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

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Chemical information

Composition
Formula: C14H14N2O8 / Number of atoms: 38 / Formula weight: 338.27 / Formal charge: 0
Others

3hnh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AHQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HNH
History
Create componentJun 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(O)C3Nc1c(c(O)c(O)c2c1C(C(=O)O)CC(C(=O)O)N2)C3
CACTVS 3.341OC(=O)[CH]1C[CH](C(O)=O)c2c(N1)c(O)c(O)c3C[CH](Nc23)C(O)=O
OpenEye OEToolkits 1.5.0C1c2c(c3c(c(c2O)O)NC(CC3C(=O)O)C(=O)O)NC1C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H]1C[C@@H](C(O)=O)c2c(N1)c(O)c(O)c3C[C@H](Nc23)C(O)=O
OpenEye OEToolkits 1.5.0C1c2c(c3c(c(c2O)O)N[C@H](C[C@H]3C(=O)O)C(=O)O)N[C@@H]1C(=O)O

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InChI

InChI 1.03InChI=1S/C14H14N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h3,5-6,15-18H,1-2H2,(H,19,20)(H,21,22)(H,23,24)/t3-,5-,6+/m1/s1

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InChIKey

InChI 1.03AEQJGIAJKMGQCZ-PUFIMZNGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
OpenEye OEToolkits 1.5.0(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[5,4-f]quinoline-2,7,9-tricarboxylic acid

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PDB entries

Showing all 1 items

PDB-3hnh:
Crystal Structure of PqqC Active Site Mutant Y175S,R179S in complex with a reaction intermediate

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