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- ChemComp-1QE: N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 1QE
NameName: N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide

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Chemical information

Composition
Formula: C24H22N4S2 / Number of atoms: 52 / Formula weight: 430.588 / Formal charge: 0
Others

4kci

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1QE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KCI
History
Create componentApr 26, 2013
Initial releaseFeb 12, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01s1cccc1C(=[N@H])Nc2cccc(c2)CCc3cc(ccc3)NC(=[N@H])c4sccc4
CACTVS 3.370N=C(Nc1cccc(CCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)CCc3cccc(c3)NC(=N)c4cccs4

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SMILES CANONICAL

CACTVS 3.370N=C(Nc1cccc(CCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
OpenEye OEToolkits 1.7.6[H]/N=C(\Nc1cc(ccc1)CCc2cc(ccc2)N/C(=N/[H])/c3sccc3)/c4sccc4

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InChI

InChI 1.03InChI=1S/C24H22N4S2/c25-23(21-9-3-13-29-21)27-19-7-1-5-17(15-19)11-12-18-6-2-8-20(16-18)28-24(26)22-10-4-14-30-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)

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InChIKey

InChI 1.03MNMWXAHXXVXJBB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6N-[3-[2-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]ethyl]phenyl]thiophene-2-carboximidamide

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PDB entries

Showing all 2 items

PDB-4kci:
Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-(ethane-1,2-diylbis(3,1-phenylene))bis(thiophene-2-carboximidamide)

PDB-4ugm:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide

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