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- ChemComp-3BF: thiazotropsin B -

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Basic information

EntryDatabase: PDB chemical components / ID: 3BF
NameName: thiazotropsin B
Synonyms: 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium

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Chemical information

Composition
Formula: C25H36N9O4S / Number of atoms: 75 / Formula weight: 558.676 / Formal charge: 1
Others

2mnd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3BF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2MND
History
Create componentJul 17, 2014
Initial releaseJul 30, 2014
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c3cc(NC(=O)c2nc(NC(=O)C)cn2C)cn3C
CACTVS 3.385CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C
OpenEye OEToolkits 1.7.6CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3nc(cn3C)NC(=O)C)C(=O)NCCC[NH+](C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1sc(NC(=O)c2cc(NC(=O)c3nc(NC(C)=O)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C
OpenEye OEToolkits 1.7.6CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3nc(cn3C)NC(=O)C)C(=O)NCCC[NH+](C)C

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InChI

InChI 1.03InChI=1S/C25H35N9O4S/c1-14(2)20-19(23(37)26-9-8-10-32(4)5)30-25(39-20)31-22(36)17-11-16(12-33(17)6)28-24(38)21-29-18(13-34(21)7)27-15(3)35/h11-14H,8-10H2,1-7H3,(H,26,37)(H,27,35)(H,28,38)(H,30,31,36)/p+1

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InChIKey

InChI 1.03OCJFUMIUSIDSBG-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.013-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium
OpenEye OEToolkits 1.7.63-[[2-[[4-[(4-acetamido-1-methyl-imidazol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-5-propan-2-yl-1,3-thiazol-4-yl]carbonylamino]propyl-dimethyl-azanium

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PDB entries

Showing all 1 items

PDB-2mnd:
Recognition complex of DNA d(CGACGCGTCG)2 with thiazotropsin B

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