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- ChemComp-6E5: N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6E5
NameName: N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide

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Chemical information

Composition
Formula: C29H31N5O2S2 / Number of atoms: 69 / Formula weight: 545.719 / Formal charge: 0
Others

4upo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 600000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UPO
History
Create componentJun 18, 2014
Initial releaseAug 20, 2014
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 12.01s1cccc1C(=[N@H])Nc2cccc(c2)COCC5NCC(OCc3cc(ccc3)NC(=[N@H])c4sccc4)C5
CACTVS 3.385N=C(Nc1cccc(COC[CH]2C[CH](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)COCC3CC(CN3)OCc4cccc(c4)NC(=N)c5cccs5

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SMILES CANONICAL

CACTVS 3.385N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
OpenEye OEToolkits 1.7.6[H]/N=C(/c1cccs1)\Nc2cccc(c2)COC[C@@H]3C[C@@H](CN3)OCc4cccc(c4)N/C(=N\[H])/c5cccs5

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InChI

InChI 1.03InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1

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InChIKey

InChI 1.03GPVRORSBZUBDJB-DQEYMECFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6N-[3-[[(2S,4S)-4-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methoxy]pyrrolidin-2-yl]methoxymethyl]phenyl]thiophene-2-carboximidamide

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PDB entries

Showing all 3 items

PDB-4ugr:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N-(3-(((2S,4S)-4-((3-((C-thiophen-2-ylcarbonimidoyl)amino)phenyl) methoxy)pyrrolidin-2-yl)methoxymethyl)phenyl)thiophene-2- carboximidamide

PDB-4upo:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide

PDB-4ups:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl) phenyl]thiophene-2-carboximidamide

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