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- ChemComp-I5U: N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: I5U
NameName: N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide

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Chemical information

Composition
Formula: C27H29N5O2S2 / Number of atoms: 65 / Formula weight: 519.681 / Formal charge: 0
Others

4upm

Type: non-polymer / PDB classification: HETAIN / Three letter code: I5U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UPM
History
Create componentJun 17, 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 12.01N(/c1cc(ccc1)COC(CN)COCc3cccc(NC(=[N@H])c2sccc2)c3)=C(\N)c4sccc4
CACTVS 3.385NC[CH](COCc1cccc(NC(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)COCC(CN)OCc3cccc(c3)N=C(c4cccs4)N

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SMILES CANONICAL

CACTVS 3.385NC[C@H](COCc1cccc(NC(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc4
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cccs1)/Nc2cccc(c2)COC[C@@H](CN)OCc3cccc(c3)/N=C(\c4cccs4)/N

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InChI

InChI 1.03InChI=1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m1/s1

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InChIKey

InChI 1.03KEUPBLDQGUHFOB-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6N'-[3-[[(2R)-1-azanyl-3-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methoxy]propan-2-yl]oxymethyl]phenyl]thiophene-2-carboximidamide

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PDB entries

Showing all 3 items

PDB-4ugp:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N',N'-(((2R)-3-aminopropane-1,2-diyl)bis(oxymethanediylbenzene-3,1- diyl))dithiophene-2-carboximidamide

PDB-4upm:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide

PDB-4upq:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide

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