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- ChemComp-FR0: N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL)-1,3-THIA... -

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Basic information

EntryDatabase: PDB chemical components / ID: FR0
NameName: N''-(4-(5-((1H-benzimidazol-2-ylamino)methyl)-2-thienyl)-1,3-thiazol-2-yl)guanidine
Synonyms: FR117016

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Chemical information

Composition
Formula: C16H15N7S2 / Number of atoms: 40 / Formula weight: 369.467 / Formal charge: 0
Others

1ndv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FR0 / Model coordinates PDB-ID: 1NDV
History
Create componentDec 13, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04N(=C(/N)N)\c4nc(c1sc(cc1)CNc2nc3ccccc3n2)cs4
CACTVS 3.341NC(N)=Nc1scc(n1)c2sc(CNc3[nH]c4ccccc4n3)cc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)NCc3ccc(s3)c4csc(n4)N=C(N)N

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SMILES CANONICAL

CACTVS 3.341NC(N)=Nc1scc(n1)c2sc(CNc3[nH]c4ccccc4n3)cc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)NCc3ccc(s3)c4csc(n4)N=C(N)N

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InChI

InChI 1.03InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)

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InChIKey

InChI 1.03CKJGKHXCUDWFDC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(4-{5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine
OpenEye OEToolkits 1.5.02-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]guanidine

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PDB entries

Showing all 1 items

PDB-1ndv:
Crystal Structure of Adenosine Deaminase complexed with FR117016

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