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- ChemComp-V5Z: DMHBO+ -

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Basic information

EntryDatabase: PDB chemical components / ID: V5Z
NameName: dmhbo+
Synonyms: [4-[(4Z)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(Z)-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium

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Chemical information

Composition
Formula: C22H25N4O5 / Number of atoms: 56 / Formula weight: 425.458 / Formal charge: 1
Others

7oa3

Type: non-polymer / PDB classification: HETAIN / Three letter code: V5Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OA3
History
Create componentApr 19, 2021
Initial releaseJun 16, 2021
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

CACTVS 3.385COc1cc(cc(OC)c1O)C=C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C
OpenEye OEToolkits 2.0.7C[N+](C)(C)c1ccc(cc1)N2C(=NC(=Cc3cc(c(c(c3)OC)O)OC)C2=O)C=NO

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\2=O)c3ccc(cc3)[N+](C)(C)C
OpenEye OEToolkits 2.0.7C[N+](C)(C)c1ccc(cc1)N2C(=N/C(=C\c3cc(c(c(c3)OC)O)OC)/C2=O)/C=N\O

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InChI

InChI 1.03InChI=1S/C22H24N4O5/c1-26(2,3)16-8-6-15(7-9-16)25-20(13-23-29)24-17(22(25)28)10-14-11-18(30-4)21(27)19(12-14)31-5/h6-13H,1-5H3,(H-,23,24,27,28,29)/p+1

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InChIKey

InChI 1.03GYWNIEJGWAVLAZ-UHFFFAOYSA-O

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PDB entries

Showing all 3 items

PDB-7oa3:
Crystal structure of Chili RNA aptamer in complex with DMHBO+ (Iridium hexammine co-crystallized form)

PDB-7oav:
Crystal structure of Chili RNA aptamer in complex with DMHBO+ (Iridium III hexammine soaking crystal form)

PDB-7oax:
Crystal structure of the Chili RNA aptamer in complex with DMHBO+

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