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- ChemComp-GKB: (2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: GKB
NameName: (2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide

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Chemical information

Composition
Formula: C25H21F3N6O / Number of atoms: 56 / Formula weight: 478.469 / Formal charge: 0
Others

6hp9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HP9
History
Create componentSep 19, 2018
Initial releaseJan 30, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385Cc1cn(cn1)c2cc(NC(=O)c3ccc4C[CH](Cc4c3)Nc5cncnc5)cc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3ccc4c(c3)CC(C4)Nc5cncnc5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cn(cn1)c2cc(NC(=O)c3ccc4C[C@H](Cc4c3)Nc5cncnc5)cc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3ccc4c(c3)C[C@@H](C4)Nc5cncnc5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H21F3N6O/c1-15-12-34(14-31-15)23-8-19(25(26,27)28)7-21(9-23)33-24(35)17-3-2-16-5-20(6-18(16)4-17)32-22-10-29-13-30-11-22/h2-4,7-14,20,32H,5-6H2,1H3,(H,33,35)/t20-/m1/s1

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InChIKey

InChI 1.03XFLAQLCDMJRPFH-HXUWFJFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide

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PDB entries

Showing all 1 items

PDB-6hp9:
Structure of the kinase domain of human DDR1 in complex with a 2-Amino-2,3-Dihydro-1H-Indene-5-Carboxamide-based inhibitor

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