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- ChemComp-ESI: 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: ESI
NameName: 4-iodobenzo[B]thiophene-2-carboxamidine

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Chemical information

Composition
Formula: C9H8IN2S / Number of atoms: 21 / Formula weight: 303.143 / Formal charge: 1
Others

1c5x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ESI / Model coordinates PDB-ID: 1C5X
History
Create componentJan 14, 2000
Modify descriptorJun 4, 2011
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 10.04Ic1cccc2sc(cc12)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1sc2cccc(I)c2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1sc2cccc(I)c2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I

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InChI

InChI 1.03InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1

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InChIKey

InChI 1.03YERQOXAYAFWFEJ-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.04amino(4-iodo-1-benzothiophen-2-yl)methaniminium
OpenEye OEToolkits 1.5.0[amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium

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PDB entries

Showing all 6 items

PDB-1c5n:
STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR

PDB-1c5q:
STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR

PDB-1c5r:
STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR

PDB-1c5w:
STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR

PDB-1c5x:
STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR

PDB-1o5b:
Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA)

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