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- ChemComp-AR1: (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: AR1
NameName: (2-{[4-({4-[(4-formylamino-1-methyl-1H-imidazole-2-carbonyl)-amino]-1-methyl-1H-imidazole-2-carbonyl}-amino)-1-methyl-1
Synonyms: TRI-IMIDAZOLE DNA MINOR GROOVE BINDER; AR-1-144

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Chemical information

Composition
Formula: C20H28N11O4 / Number of atoms: 63 / Formula weight: 486.508 / Formal charge: 1
Others

1cyz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AR1 / Model coordinates PDB-ID: 1CYZ
History
Create componentJul 16, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(c1nc(NC=O)cn1C)Nc3nc(C(=O)Nc2nc(C(=O)NCC[NH+](C)C)n(c2)C)n(c3)C
CACTVS 3.341Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C
OpenEye OEToolkits 1.5.0Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3)C(=O)NCC[NH+](C)C)C)C)NC=O

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SMILES CANONICAL

CACTVS 3.341Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C
OpenEye OEToolkits 1.5.0Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3)C(=O)NCC[NH+](C)C)C)C)NC=O

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InChI

InChI 1.03InChI=1S/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)/p+1

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InChIKey

InChI 1.03PFRKDKQPQSBYQX-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-({[4-({[4-({[4-(formylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-N,N-dimethylethanaminium
OpenEye OEToolkits 1.5.02-[[4-[[4-[(4-formamido-1-methyl-imidazol-2-yl)carbonylamino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-imidazol-2-yl]carbonylamino]ethyl-dimethyl-azanium

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PDB entries

Showing all 2 items

PDB-1b0s:
BINDING OF AR-1-144, A TRI-IMIDAZOLE DNA MINOR GROOVE BINDER, TO CCGG SEQUENCE ANALYZED BY NMR SPECTROSCOPY

PDB-1cyz:
NMR STRUCTURE OF THE GAACTGGTTC/TRI-IMIDAZOLE POLYAMIDE COMPLEX

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