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- ChemComp-S5E: 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(met... -

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Basic information

EntryDatabase: PDB chemical components / ID: S5E
NameName: 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide
Synonyms: 3-methyl-~{N}-[(2~{R})-1-[[(1~{R})-3-(methylamino)-3-oxidanylidene-1-[4-(trifluoromethyl)phenyl]propyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carboxamide

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Chemical information

Composition
Formula: C29H29F3N6O4S / Number of atoms: 72 / Formula weight: 614.639 / Formal charge: 0
Others

7aw4

Type: non-polymer / PDB classification: HETAIN / Three letter code: S5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AW4
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)C[CH](NC(=O)[CH](CCc1ccccc1)NC(=O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(c(on1)c2c(nns2)C)C(=O)NC(CCc3ccccc3)C(=O)NC(CC(=O)NC)c4ccc(cc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(c(on1)c2c(nns2)C)C(=O)N[C@H](CCc3ccccc3)C(=O)N[C@H](CC(=O)NC)c4ccc(cc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C29H29F3N6O4S/c1-16-24(25(42-37-16)26-17(2)36-38-43-26)28(41)34-21(14-9-18-7-5-4-6-8-18)27(40)35-22(15-23(39)33-3)19-10-12-20(13-11-19)29(30,31)32/h4-8,10-13,21-22H,9,14-15H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)/t21-,22-/m1/s1

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InChIKey

InChI 1.03RWENGGARDXLTTR-FGZHOGPDSA-N

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PDB entries

Showing all 1 items

PDB-7aw4:
MerTK kinase domain with type 3 inhibitor from a DNA-encoded library

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