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- ChemComp-6DW: 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6DW
NameName: 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

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Chemical information

Composition
Formula: C28H27N7O2 / Number of atoms: 64 / Formula weight: 493.56 / Formal charge: 0
Others

5b4l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6DW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5B4L
History
Create componentApr 11, 2016
Initial releaseJun 29, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56
OpenEye OEToolkits 2.0.4c1ccc(cc1)n2c(ccn2)C3=NN(C=C(C3=O)OCCN4CCn5c4nc6c5cccc6)CC7CC7

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SMILES CANONICAL

CACTVS 3.385O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56
OpenEye OEToolkits 2.0.4c1ccc(cc1)n2c(ccn2)C3=NN(C=C(C3=O)OCCN4CCn5c4nc6c5cccc6)CC7CC7

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InChI

InChI 1.03InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2

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InChIKey

InChI 1.03PMQGNBOUOYQTPQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.41-(cyclopropylmethyl)-5-[2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethoxy]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

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PDB entries

Showing all 1 items

PDB-5b4l:
Crystal structure of the catalytic domain of human PDE10A complexed with 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

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