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- ChemComp-EWE: [(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EWE
NameName: [(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium

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Chemical information

Composition
Formula: C19H23N5O6P / Number of atoms: 54 / Formula weight: 448.39 / Formal charge: 1
Others

6ge8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EWE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GE8
History
Create componentApr 27, 2018
Initial releaseMay 8, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)[CH]([NH3+])Cc2c[nH]c3ccccc23)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(=O)C(Cc2c[nH]c3c2cccc3)[NH3+])O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)[NH3+])O

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InChI

InChI 1.03InChI=1S/C19H22N5O6P/c1-11-18(25)15(13(8-21-11)10-30-31(27,28)29)9-23-24-19(26)16(20)6-12-7-22-17-5-3-2-4-14(12)17/h2-5,7-9,16,22,25H,6,10,20H2,1H3,(H,24,26)(H2,27,28,29)/p+1/b23-9+/t16-/m0/s1

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InChIKey

InChI 1.03NHNIWQSLLUSOSI-ZLAIJAOWSA-O

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PDB entries

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PDB-6ge8:
Crystal structure of Mycobacterium tuberculosis BioA

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