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- ChemComp-UGT: N-[3-[[(3R)-pyrrolidin-3-yl]oxymethyl]phenyl]thiophene-2-carboxim... -

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Basic information

EntryDatabase: PDB chemical components / ID: UGT
NameName: N-[3-[[(3R)-pyrrolidin-3-yl]oxymethyl]phenyl]thiophene-2-carboximidamide

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Chemical information

Composition
Formula: C16H19N3OS / Number of atoms: 40 / Formula weight: 301.407 / Formal charge: 0
Others

4ugt

Type: non-polymer / PDB classification: HETAIN / Three letter code: UGT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UGT
History
Create componentMar 22, 2015
Initial releaseJun 24, 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

CACTVS 3.385NC(=Nc1cccc(CO[CH]2CCNC2)c1)c3sccc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N=C(c2cccs2)N)COC3CCNC3

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SMILES CANONICAL

CACTVS 3.385NC(=Nc1cccc(CO[C@@H]2CCNC2)c1)c3sccc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)/N=C(\c2cccs2)/N)CO[C@@H]3CCNC3

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InChI

InChI 1.03InChI=1S/C16H19N3OS/c17-16(15-5-2-8-21-15)19-13-4-1-3-12(9-13)11-20-14-6-7-18-10-14/h1-5,8-9,14,18H,6-7,10-11H2,(H2,17,19)/t14-/m1/s1

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InChIKey

InChI 1.03OOJUYDKIKUNGMC-CQSZACIVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N'-[3-[[(3R)-pyrrolidin-3-yl]oxymethyl]phenyl]thiophene-2-carboximidamide

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PDB entries

Showing all 1 items

PDB-4ugt:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N-(3-((pyrrolidin-3-yloxy)methyl)phenyl)thiophene-2-carboximidamide

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