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- ChemComp-D83: 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide -

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Basic information

EntryDatabase: PDB chemical components / ID: D83
NameName: 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide

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Chemical information

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

3rnh
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D83 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RNH
History
Create componentMay 11, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseSep 7, 2012
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 12.01[N@H]=C(N)c1ccc(cc1)c4ccc(c3cc2ccc(cc2n3)C(=[N@H])N)cc4
CACTVS 3.370NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N
OpenEye OEToolkits 1.7.2c1cc(ccc1c2ccc(cc2)C(=N)N)c3cc4ccc(cc4[nH]3)C(=N)N

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SMILES CANONICAL

CACTVS 3.370NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N
OpenEye OEToolkits 1.7.2[H]/N=C(/c1ccc(cc1)c2ccc(cc2)c3cc4ccc(cc4[nH]3)/C(=N\[H])/N)\N

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InChI

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

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InChIKey

InChI 1.03UCQUHTKKHKLNML-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide
OpenEye OEToolkits 1.7.22-[4-(4-carbamimidoylphenyl)phenyl]-1H-indole-6-carboximidamide

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PDB entries

Showing all 1 items

PDB-3u0u:
Crystal structure of the DB1883-D(CGCGAATTCGCG)2 complex at 1.24 A resolution

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