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- ChemComp-HIG: 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: HIG
NameName: 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine

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Chemical information

Composition
Formula: C26H25N7 / Number of atoms: 58 / Formula weight: 435.524 / Formal charge: 0
Others

3r8a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HIG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R8A
History
Create componentMar 28, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01n1nnnc1c2c(cccc2)c3ccc6c(c3)CCC6n4c5nc(cc(c5nc4CC)C)C
CACTVS 3.370CCc1nc2c(C)cc(C)nc2n1[CH]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6
OpenEye OEToolkits 1.7.0CCc1nc2c(cc(nc2n1C3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C

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SMILES CANONICAL

CACTVS 3.370CCc1nc2c(C)cc(C)nc2n1[C@H]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6
OpenEye OEToolkits 1.7.0CCc1nc2c(cc(nc2n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C

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InChI

InChI 1.03InChI=1S/C26H25N7/c1-4-23-28-24-15(2)13-16(3)27-26(24)33(23)22-12-10-18-14-17(9-11-20(18)22)19-7-5-6-8-21(19)25-29-31-32-30-25/h5-9,11,13-14,22H,4,10,12H2,1-3H3,(H,29,30,31,32)/t22-/m0/s1

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InChIKey

InChI 1.03PACFDFGGIPMOKL-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine
OpenEye OEToolkits 1.7.02-ethyl-5,7-dimethyl-3-[(1S)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-b]pyridine

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PDB entries

Showing all 1 items

PDB-3r8a:
X-ray crystal structure of the nuclear hormone receptor PPAR-gamma in a complex with a compound with dual PPAR gamma agonism and Angiotensin II Type I receptor antagonism activity

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