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- ChemComp-Q6E: (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q6E
NameName: (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C22H28ClN5O2 / Number of atoms: 58 / Formula weight: 429.943 / Formal charge: 0
Others

6z45

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q6E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z45
History
Create componentMay 22, 2020
Initial releaseDec 23, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem / SureChEMBL / 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 3.385CC(=O)N[CH]1CCC[CH](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4CC(C)(C)Cc34
OpenEye OEToolkits 2.0.7CC(=O)NC1CCCC(C1)C(=O)Nc2cc(c(cn2)Cl)c3cnn4c3CC(C4)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4CC(C)(C)Cc34
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc2cc(c(cn2)Cl)c3cnn4c3CC(C4)(C)C

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InChI

InChI 1.03InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1

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InChIKey

InChI 1.03AVIWDYSJSPOOAR-LSDHHAIUSA-N

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PDB entries

Showing all 1 items

PDB-6z45:
CDK9-Cyclin-T1 complex bound by compound 24

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