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- ChemComp-55Z: 5-azanyl-N-tert-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-yletha... -

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Basic information

EntryDatabase: PDB chemical components / ID: 55Z
NameName: 5-azanyl-N-tert-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C24H30N6O3S2 / Number of atoms: 65 / Formula weight: 514.663 / Formal charge: 0
Others

7fih

Type: non-polymer / PDB classification: HETAIN / Three letter code: 55Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FIH
History
Create componentAug 19, 2021
Initial releaseSep 29, 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 3.385CSc1nc2sc(C(=O)NC(C)(C)C)c(N)c2c(n1)c3cccc(NC(=O)CN4CCOCC4)c3
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)c1c(c2c(nc(nc2s1)SC)c3cccc(c3)NC(=O)CN4CCOCC4)N

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SMILES CANONICAL

CACTVS 3.385CSc1nc2sc(C(=O)NC(C)(C)C)c(N)c2c(n1)c3cccc(NC(=O)CN4CCOCC4)c3
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)c1c(c2c(nc(nc2s1)SC)c3cccc(c3)NC(=O)CN4CCOCC4)N

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InChI

InChI 1.03InChI=1S/C24H30N6O3S2/c1-24(2,3)29-21(32)20-18(25)17-19(27-23(34-4)28-22(17)35-20)14-6-5-7-15(12-14)26-16(31)13-30-8-10-33-11-9-30/h5-7,12H,8-11,13,25H2,1-4H3,(H,26,31)(H,29,32)

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InChIKey

InChI 1.03UWTXKCMCTINMHD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7fih:
luteinizing hormone/choriogonadotropin receptor(S277I)-chorionic gonadotropin-Gs-Org43553 complex

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