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- ChemComp-PQW: N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: PQW
NameName: N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide

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Chemical information

Composition
Formula: C27H27N5O2S2 / Number of atoms: 63 / Formula weight: 517.666 / Formal charge: 0
Others

4upp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PQW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UPP
History
Create componentJun 18, 2014
Initial releaseAug 20, 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 12.01N(/c4ccc(OCC3NCC(Oc2cccc(NC(=[N@H])c1sccc1)c2)C3)cc4)=C(\N)c5sccc5
CACTVS 3.385NC(=Nc1ccc(OC[CH]2C[CH](CN2)Oc3cccc(NC(=N)c4sccc4)c3)cc1)c5sccc5
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OC2CC(NC2)COc3ccc(cc3)N=C(c4cccs4)N)NC(=N)c5cccs5

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SMILES CANONICAL

CACTVS 3.385NC(=Nc1ccc(OC[C@@H]2C[C@H](CN2)Oc3cccc(NC(=N)c4sccc4)c3)cc1)c5sccc5
OpenEye OEToolkits 1.7.6[H]/N=C(/c1cccs1)\Nc2cccc(c2)O[C@@H]3C[C@H](NC3)COc4ccc(cc4)N=C(c5cccs5)N

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InChI

InChI 1.03InChI=1S/C27H27N5O2S2/c28-26(24-6-2-12-35-24)31-18-8-10-21(11-9-18)33-17-20-15-23(16-30-20)34-22-5-1-4-19(14-22)32-27(29)25-7-3-13-36-25/h1-14,20,23,30H,15-17H2,(H2,28,31)(H2,29,32)/t20-,23+/m0/s1

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InChIKey

InChI 1.03MVLJJSCAHWVTFO-NZQKXSOJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-({(3R,5S)-5-[(4-{(E)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)methyl]pyrrolidin-3-yl}oxy)phenyl]thiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide

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PDB entries

Showing all 3 items

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

PDB-4upp:
Structure of rat neuronal nitric oxide synthase heme domain in complex with N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide

PDB-4upt:
structure of bovine endothelial nitric oxide synthase heme domain in complex with n'-[4-[[(2s,4r)-4-[3-[(c-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide

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