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- ChemComp-V6H: 2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-... -

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Basic information

EntryDatabase: PDB chemical components / ID: V6H
NameName: 2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C24H30F2N6O2 / Number of atoms: 64 / Formula weight: 472.531 / Formal charge: 0
Others

7oam

Type: non-polymer / PDB classification: HETAIN / Three letter code: V6H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OAM
History
Create componentApr 20, 2021
Initial releaseMay 19, 2021
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

CACTVS 3.385Fc1ccc(F)c(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(F)c(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O)F

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InChI

InChI 1.03InChI=1S/C24H30F2N6O2/c25-17-8-9-20(26)16(13-17)14-28-24-29-15-19(22(31-24)30-18-5-1-2-6-18)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,18H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)

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InChIKey

InChI 1.03CGCYACANDHXNLI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7oam:
Kinase domain of MERTK in complex with compound 8

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