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- ChemComp-K8K: ~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: K8K
NameName: ~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide

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Chemical information

Composition
Formula: C20H17F2N5O2 / Number of atoms: 46 / Formula weight: 397.378 / Formal charge: 0
Others

6rln

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K8K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RLN
History
Create componentMay 2, 2019
Initial releaseJul 3, 2019
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 3.385Fc1cc(F)c2NC(=O)[CH](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2nc([nH]n2)C(=O)NC3CCc4cc(cc(c4NC3=O)F)F

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SMILES CANONICAL

CACTVS 3.385Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2nc([nH]n2)C(=O)N[C@H]3CCc4cc(cc(c4NC3=O)F)F

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InChI

InChI 1.03InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1

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InChIKey

InChI 1.03ATQAGKAMBISZQM-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-6rln:
Crystal structure of RIP1 kinase in complex with GSK3145095

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