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- ChemComp-S4Z: 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: S4Z
NameName: 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide
Synonyms: 2-[1-[[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonylamino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-~{N}-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

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Chemical information

Composition
Formula: C20H18ClF3N6O2S / Number of atoms: 51 / Formula weight: 498.909 / Formal charge: 0
Others

7aw3

Type: non-polymer / PDB classification: HETAIN / Three letter code: S4Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AW3
History
Create componentNov 6, 2020
Initial releaseMar 3, 2021
Modify synonymsMar 13, 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 3.385CNC(=O)c1sc(nc1C(F)(F)F)N2CC3CC2(CNC(=O)c4c[nH]c5ncc(Cl)cc45)C3
OpenEye OEToolkits 2.0.7CNC(=O)c1c(nc(s1)N2CC3CC2(C3)CNC(=O)c4c[nH]c5c4cc(cn5)Cl)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1sc(nc1C(F)(F)F)N2CC3CC2(CNC(=O)c4c[nH]c5ncc(Cl)cc45)C3
OpenEye OEToolkits 2.0.7CNC(=O)c1c(nc(s1)N2CC3CC2(C3)CNC(=O)c4c[nH]c5c4cc(cn5)Cl)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H18ClF3N6O2S/c1-25-17(32)13-14(20(22,23)24)29-18(33-13)30-7-9-3-19(30,4-9)8-28-16(31)12-6-27-15-11(12)2-10(21)5-26-15/h2,5-6,9H,3-4,7-8H2,1H3,(H,25,32)(H,26,27)(H,28,31)/t9-,19+

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InChIKey

InChI 1.03JMSXCJHWSPPQRP-PJDKCZNOSA-N

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PDB entries

Showing all 1 items

PDB-7aw3:
MerTK kinase domain with type 1 inhibitor from a DNA-encoded library

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