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- ChemComp-69E: (4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 69E
NameName: (4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

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Chemical information

Composition
Formula: C22H22N6O / Number of atoms: 51 / Formula weight: 386.45 / Formal charge: 0
Others

5i8g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 69E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I8G
History
Create componentFeb 19, 2016
Initial releaseApr 20, 2016
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / 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 12.01C5C(C)Nc4c(cccc4c2ccc1n(nc(c1c2)c3cnn(c3)C)C)NC5=O
CACTVS 3.385C[CH]1CC(=O)Nc2cccc(c3ccc4n(C)nc(c5cnn(C)c5)c4c3)c2N1
OpenEye OEToolkits 2.0.4CC1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)c5cnn(c5)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(c5cnn(C)c5)c4c3)c2N1
OpenEye OEToolkits 2.0.4C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)c5cnn(c5)C

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InChI

InChI 1.03InChI=1S/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/m1/s1

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InChIKey

InChI 1.03BFTKDWYIRJGJCA-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
OpenEye OEToolkits 2.0.4(4~{R})-4-methyl-6-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

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PDB entries

Showing all 1 items

PDB-5i8g:
CBP in complex with Cpd637 ((R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one)

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