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- ChemComp-DRK: 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one -

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Basic information

EntryDatabase: PDB chemical components / ID: DRK
NameName: 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one
Synonyms: Indirubin_E804

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Chemical information

Composition
Formula: C20H19N3O4 / Number of atoms: 46 / Formula weight: 365.383 / Formal charge: 0
Others

3eb0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DRK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EB0
History
Create componentSep 10, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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=C2N=C1C=CC=CC1=C2c4c(NOCCC(O)CO)c3ccccc3n4
CACTVS 3.341OC[CH](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC3=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4=NC3=O)NOCCC(CO)O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC3=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4=NC3=O)NOCC[C@@H](CO)O

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InChI

InChI 1.03InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1

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InChIKey

InChI 1.03CKLAPOFDFZKCPB-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one
OpenEye OEToolkits 1.5.03-[3-[[(3S)-3,4-dihydroxybutoxy]amino]-1H-indol-2-yl]indol-2-one

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PDB entries

Showing all 2 items

PDB-3eb0:
Crystal Structure of cgd4_240 from cryptosporidium Parvum in complex with indirubin E804

PDB-3f3z:
Crystal structure of Cryptosporidium parvum calcium dependent protein kinase cgd7_1840 in presence of indirubin E804

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