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- ChemComp-8M1: N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8M1
NameName: N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide

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Chemical information

Composition
Formula: C26H28N6O / Number of atoms: 61 / Formula weight: 440.54 / Formal charge: 0
Others

5us0
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8M1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5US0
History
Create componentFeb 15, 2017
Initial releaseAug 29, 2018
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 12.01C3(CCC(Nc2ncc1ccccc1n2)CC3)N(c4ccc(cc4)c5cnn(C)c5)C(C)=O
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)N([CH]3CC[CH](CC3)Nc4ncc5ccccc5n4)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N(c1ccc(cc1)c2cnn(c2)C)C3CCC(CC3)Nc4ncc5ccccc5n4

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)N([C@@H]3CC[C@H](CC3)Nc4ncc5ccccc5n4)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N(c1ccc(cc1)c2cnn(c2)C)C3CCC(CC3)Nc4ncc5ccccc5n4

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InChI

InChI 1.03InChI=1S/C26H28N6O/c1-18(33)32(23-11-7-19(8-12-23)21-16-28-31(2)17-21)24-13-9-22(10-14-24)29-26-27-15-20-5-3-4-6-25(20)30-26/h3-8,11-12,15-17,22,24H,9-10,13-14H2,1-2H3,(H,27,29,30)/t22-,24-

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InChIKey

InChI 1.03FNRJTMUROZAOIB-HCGLCNNCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
OpenEye OEToolkits 2.0.6~{N}-[4-(1-methylpyrazol-4-yl)phenyl]-~{N}-[4-(quinazolin-2-ylamino)cyclohexyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6ckx:
Structure of CDK12/CycK in complex with a small molecule inhibitor N-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N-((1r,4r)-4-(quinazolin-2-ylamino)cyclohexyl)acetamide

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