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- ChemComp-S4T: N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: S4T
NameName: N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
Synonyms: ~{N}-[6-[4-[[4-(6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-7-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C29H27F3N8O3 / Number of atoms: 70 / Formula weight: 592.572 / Formal charge: 0
Others

7aw1

Type: non-polymer / PDB classification: HETAIN / Three letter code: S4T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AW1
History
Create componentNov 6, 2020
Initial releaseMar 3, 2021
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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 3.385FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)ccc1CN5CCn6ccnc6C5
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCn4ccnc4C3)Oc5cc(ncn5)NC(=O)C6CC6

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)ccc1CN5CCn6ccnc6C5
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCn4ccnc4C3)Oc5cc(ncn5)NC(=O)C6CC6

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InChI

InChI 1.03InChI=1S/C29H27F3N8O3/c30-29(31,32)23-13-21(4-3-19(23)15-39-11-12-40-10-9-33-25(40)16-39)37-28(42)36-20-5-7-22(8-6-20)43-26-14-24(34-17-35-26)38-27(41)18-1-2-18/h3-10,13-14,17-18H,1-2,11-12,15-16H2,(H2,36,37,42)(H,34,35,38,41)

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InChIKey

InChI 1.03JVAUXOQNQAAUBJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7aw1:
MerTK kinase domain in complex with a type 2 inhibitor

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