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- ChemComp-1QF: N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1QF
NameName: N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide

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Chemical information

Composition
Formula: C27H29N5S2 / Number of atoms: 63 / Formula weight: 487.683 / Formal charge: 0
Others

4kcm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1QF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KCM
History
Create componentApr 26, 2013
Initial releaseFeb 12, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4
CACTVS 3.370CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
OpenEye OEToolkits 1.7.6CCN(CCc1ccc(cc1)NC(=N)c2cccs2)Cc3cccc(c3)NC(=N)c4cccs4

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SMILES CANONICAL

CACTVS 3.370CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cccs1)/Nc2ccc(cc2)CCN(CC)Cc3cccc(c3)N/C(=N/[H])/c4cccs4

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InChI

InChI 1.03InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)

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InChIKey

InChI 1.03ZAOJVZLLICOZMJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6N-[4-[2-[ethyl-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methyl]amino]ethyl]phenyl]thiophene-2-carboximidamide

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PDB entries

Showing all 3 items

PDB-4kcm:
Structure of neuronal nitric oxide synthase heme domain in complex with N-(4-(2-(ethyl(3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide

PDB-4kcq:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-(4-(2-(ethyl(3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide

PDB-4ugo:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N-(4-(2-(ethyl(3-(((E)-imino(thiophen-2-yl)methyl)amino)benzyl)amino) ethyl)phenyl)thiophene-2-carboximidamide

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