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- ChemComp-1L6: 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1L6
NameName: 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one

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Chemical information

Composition
Formula: C23H28N6O2 / Number of atoms: 59 / Formula weight: 420.507 / Formal charge: 0
Others

4jib

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1L6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JIB
History
Create componentMar 14, 2013
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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=C1NCC(=Nc2c(nn(c12)CCO)C(C)(C)CC)c4ccc(n3ccnc3C)cc4
CACTVS 3.370CCC(C)(C)c1nn(CCO)c2C(=O)NCC(=Nc12)c3ccc(cc3)n4ccnc4C
OpenEye OEToolkits 1.7.6CCC(C)(C)c1c2c(n(n1)CCO)C(=O)NCC(=N2)c3ccc(cc3)n4ccnc4C

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SMILES CANONICAL

CACTVS 3.370CCC(C)(C)c1nn(CCO)c2C(=O)NCC(=Nc12)c3ccc(cc3)n4ccnc4C
OpenEye OEToolkits 1.7.6CCC(C)(C)c1c2c(n(n1)CCO)C(=O)NCC(=N2)c3ccc(cc3)n4ccnc4C

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InChI

InChI 1.03InChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)

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InChIKey

InChI 1.03FSYSOQAXVZSDSJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
OpenEye OEToolkits 1.7.61-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one

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PDB entries

Showing all 1 items

PDB-4jib:
Crystal structure of of PDE2-inhibitor complex

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