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- ChemComp-14R: 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 14R
NameName: 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one

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Chemical information

Composition
Formula: C31H27N7O / Number of atoms: 66 / Formula weight: 513.592 / Formal charge: 0
Others

4hee

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 14R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HEE
History
Create componentOct 9, 2012
Initial releaseAug 21, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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=C1N(C=Cc2nc(n(c12)C6c5ccc(c3ccccc3c4nnnn4)cc5CC6)CC)Cc7ccccc7
CACTVS 3.370CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[CH]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7
OpenEye OEToolkits 1.7.6CCc1nc2c(n1C3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C(=O)N(C=C2)Cc7ccccc7

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SMILES CANONICAL

CACTVS 3.370CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[C@H]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7
OpenEye OEToolkits 1.7.6CCc1nc2c(n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C(=O)N(C=C2)Cc7ccccc7

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InChI

InChI 1.03InChI=1S/C31H27N7O/c1-2-28-32-26-16-17-37(19-20-8-4-3-5-9-20)31(39)29(26)38(28)27-15-13-22-18-21(12-14-24(22)27)23-10-6-7-11-25(23)30-33-35-36-34-30/h3-12,14,16-18,27H,2,13,15,19H2,1H3,(H,33,34,35,36)/t27-/m0/s1

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InChIKey

InChI 1.03QAYQVTMHUMLSNG-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.015-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
OpenEye OEToolkits 1.7.62-ethyl-5-(phenylmethyl)-3-[(1S)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-c]pyridin-4-one

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PDB entries

Showing all 1 items

PDB-4hee:
Crystal structure of PPARgamma in complex with compound 13

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