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- ChemComp-O0A: 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: O0A
NameName: 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide

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Chemical information

Composition
Formula: C28H26N4O2 / Number of atoms: 60 / Formula weight: 450.532 / Formal charge: 0
Others

6p5w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O0A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P5W
History
Create componentJun 3, 2019
Modify nameJun 3, 2019
Other modificationJun 3, 2019
Initial releaseSep 11, 2019
External linksUniChem / ChemSpider / 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(C2C(NC(c1cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)ccc(c5)C
CACTVS 3.385Cc1ccc(cc1)[CH]2[CH](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2c3c(nn(c3NC(=O)C2NC(=O)c4cccc(c4)C)c5ccccc5)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)[C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)[C@H]2c3c(nn(c3NC(=O)[C@H]2NC(=O)c4cccc(c4)C)c5ccccc5)C

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InChI

InChI 1.03InChI=1S/C28H26N4O2/c1-17-12-14-20(15-13-17)24-23-19(3)31-32(22-10-5-4-6-11-22)26(23)30-28(34)25(24)29-27(33)21-9-7-8-18(2)16-21/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1

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InChIKey

InChI 1.03WMAFBTHYXHDENE-DQEYMECFSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
OpenEye OEToolkits 2.0.73-methyl-~{N}-[(4~{S},5~{S})-3-methyl-4-(4-methylphenyl)-6-oxidanylidene-1-phenyl-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-5-yl]benzamide

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PDB entries

Showing all 1 items

PDB-6p5w:
Structure of DCN1 bound to 3-methyl-N-((4S,5S)-3-methyl-6-oxo-1-phenyl-4-(p-tolyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide

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