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- ChemComp-IAA: ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: IAA
NameName: ({[(3E)-2'-oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid
Synonyms: 2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE-3'-YLIDENE]-AMINOOXY}-ACETATE

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Chemical information

Composition
Formula: C18H13N3O4 / Number of atoms: 38 / Formula weight: 335.314 / Formal charge: 0
Others

1z62

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IAA / Model coordinates PDB-ID: 1Z62
History
Create componentMar 23, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / 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)CO\N=C3/C4=CC=CCC4=N/C3=C1/C2=CC=CCC2=NC1=O
CACTVS 3.341OC(=O)CON=C1C2=CC=CCC2=NC1=C3C(=O)N=C4CC=CC=C34
OpenEye OEToolkits 1.5.0C1C=CC=C2C1=NC(=C3C4=CC=CCC4=NC3=O)C2=NOCC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CO\N=C\1C2=CC=CCC2=NC\1=C3\C(=O)N=C4CC=CC=C34
OpenEye OEToolkits 1.5.0C1C=CC=C\2C1=N/C(=C\3/C4=CC=CCC4=NC3=O)/C2=N/OCC(=O)O

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InChI

InChI 1.03InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+

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InChIKey

InChI 1.03BFQRPTKOSYMPOL-LALPNIDTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04({[(2Z,3E)-2'-oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid
OpenEye OEToolkits 1.5.02-[[(2Z)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyethanoic acid

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PDB entries

Showing all 1 items

PDB-1z62:
Indirubin-3'-aminooxy-acetate inhibits glycogen phosphorylase by binding at the inhibitor and the allosteric site. Broad specificities of the two sites

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