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- ChemComp-RFQ: N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}pheno... -

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Basic information

EntryDatabase: PDB chemical components / ID: RFQ
NameName: N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide

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Chemical information

Composition
Formula: C24H21N4O2S2 / Number of atoms: 53 / Formula weight: 461.579 / Formal charge: 0
Others

4d3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RFQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D3U
History
Create componentOct 24, 2014
Initial releaseJan 14, 2015
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 12.01N(c3cc(OCC(O)c2cccc(NC(=[N@H])c1sccc1)c2)ccc3)C(=[N@H])c4sccc4
CACTVS 3.385O[CH](COc1cccc([N]C(=N)c2sccc2)c1)c3cccc(NC(=N)c4sccc4)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)C(COc3cccc(c3)[N]C(=N)c4cccs4)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](COc1cccc([N]C(=N)c2sccc2)c1)c3cccc(NC(=N)c4sccc4)c3
OpenEye OEToolkits 1.7.6[H]/N=C(/c1cccs1)\Nc2cccc(c2)[C@@H](COc3cccc(c3)[N]/C(=N\[H])/c4cccs4)O

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InChI

InChI 1.03InChI=1S/C24H22N4O2S2/c25-23(21-9-3-11-31-21)27-17-6-1-5-16(13-17)20(29)15-30-19-8-2-7-18(14-19)28-24(26)22-10-4-12-32-22/h1-14,20,29H,15H2,(H2,25,27)(H2,26,28)/t20-/m1/s1

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InChIKey

InChI 1.03ZCTCFQXRJWOQIL-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(1S)-1-hydroxy-2-(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}phenoxy)ethyl]phenyl}thiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6N-[3-[(1S)-1-oxidanyl-2-[3-[(C-thiophen-2-ylcarbonimidoyl)-$l^{2}-azanyl]phenoxy]ethyl]phenyl]thiophene-2-carboximidamide

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PDB entries

Showing all 3 items

PDB-4d3t:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide

PDB-4d3u:
Structure of Bacillus subtilis Nitric Oxide Synthase H128S in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide

PDB-4d3v:
Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide

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