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- ChemComp-TBZ: 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2',5''-TRI-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TBZ
NameName: 2''-(4-methoxyphenyl)-5-(3-amino-1-pyrrolidinyl)-2,5',2',5''-tri-benzimidazole
Synonyms: TRIBIZ; TRIS(BENZIMIDAZOLE) DERIVATIVE

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Chemical information

Composition
Formula: C32H29N8O / Number of atoms: 70 / Formula weight: 541.626 / Formal charge: 1
Others

263d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: TBZ / Model coordinates PDB-ID: 263D
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O(c1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n5)c6nc7c(n6)cc(cc7)N8CCC(C8)[NH3+])C
CACTVS 3.341COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CC[CH]([NH3+])C8
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CCC(C8)[NH3+]

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CC[C@H]([NH3+])C8
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)[N@]8CC[C@@H](C8)[NH3+]

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InChI

InChI 1.03InChI=1S/C32H28N8O/c1-41-23-7-2-18(3-8-23)30-34-24-9-4-19(14-27(24)37-30)31-35-25-10-5-20(15-28(25)38-31)32-36-26-11-6-22(16-29(26)39-32)40-13-12-21(33)17-40/h2-11,14-16,21H,12-13,17,33H2,1H3,(H,34,37)(H,35,38)(H,36,39)/p+1/t21-/m0/s1

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InChIKey

InChI 1.03MEDNUDGNJOXVKL-NRFANRHFSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-1-[2''-(4-methoxyphenyl)-1H,3'H,3''H-2,5':2',5''-terbenzimidazol-6-yl]pyrrolidin-3-aminium
OpenEye OEToolkits 1.5.0[(1S,3S)-1-[2-[2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]pyrrolidin-3-yl]azanium

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PDB entries

Showing all 2 items

PDB-263d:
ISOHELICITY AND PHASING IN DRUG-DNA SEQUENCE RECOGNITION: CRYSTAL STRUCTURE OF A TRIS(BENZIMIDAZOLE)-OLIGONUCLEOTIDE COMPLEX

PDB-459d:
DNA MINOR-GROOVE RECOGNITION OF A TRIS-BENZIMIDAZOLE DRUG

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