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- ChemComp-884: 4,4'-(1H-indole-2,6-diyl)dibenzenecarboximidamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 884
NameName: 4,4'-(1H-indole-2,6-diyl)dibenzenecarboximidamide

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Chemical information

Composition
Formula: C22H19N5 / Number of atoms: 46 / Formula weight: 353.42 / Formal charge: 0
Others

3rfk
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 884 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RFK
History
Create componentApr 26, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseFeb 22, 2023
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 12.01[N@H]=C(N)c4ccc(c1ccc2c(c1)nc(c2)c3ccc(C(=[N@H])N)cc3)cc4
CACTVS 3.370NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2)c4ccc(cc4)C(N)=N
OpenEye OEToolkits 1.7.2c1cc(ccc1c2ccc3cc([nH]c3c2)c4ccc(cc4)C(=N)N)C(=N)N

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SMILES CANONICAL

CACTVS 3.370NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2)c4ccc(cc4)C(N)=N
OpenEye OEToolkits 1.7.2[H]/N=C(/c1ccc(cc1)c2ccc3cc([nH]c3c2)c4ccc(cc4)/C(=N\[H])/N)\N

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InChI

InChI 1.03InChI=1S/C22H19N5/c23-21(24)15-5-1-13(2-6-15)17-9-10-18-12-19(27-20(18)11-17)14-3-7-16(8-4-14)22(25)26/h1-12,27H,(H3,23,24)(H3,25,26)

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InChIKey

InChI 1.03AXMNWOOVENPWID-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-(1H-indole-2,6-diyl)dibenzenecarboximidamide
OpenEye OEToolkits 1.7.24-[2-(4-carbamimidoylphenyl)-1H-indol-6-yl]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-8edb:
5'-CGCGAATTCGCG-3' and an AT-specific binder (DB1884) complex

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