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- ChemComp-TLS: 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: TLS
NameName: 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid
Synonyms: Telmisartan
Commentmedication*YM

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Chemical information

Composition
Formula: C33H30N4O2 / Number of atoms: 69 / Formula weight: 514.617 / Formal charge: 0
Others

3aqh
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TLS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AQH
History
Create componentNov 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(O)c1ccccc1c2ccc(cc2)Cn3c4cc(cc(c4nc3CCC)C)c6nc5ccccc5n6C
CACTVS 3.370CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C
OpenEye OEToolkits 1.7.0CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C)C

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SMILES CANONICAL

CACTVS 3.370CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C
OpenEye OEToolkits 1.7.0CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C)C

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InChI

InChI 1.03InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)

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InChIKey

InChI 1.03RMMXLENWKUUMAY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid
OpenEye OEToolkits 1.7.02-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-3vn2:
Crystal Structure of PPARgamma complexed with Telmisartan

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