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- ChemComp-PJT: (9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: PJT
NameName: (9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one

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Chemical information

Composition
Formula: C20H21N3O3S / Number of atoms: 48 / Formula weight: 383.464 / Formal charge: 0
Others

6ysy

Type: non-polymer / PDB classification: HETAIN / Three letter code: PJT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YSY
History
Create componentApr 23, 2020
Initial releaseMar 3, 2021
External linksUniChem / ChemSpider / 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 3.385Cc1sc2N=C3N(CC[C]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.7Cc1cc2c(s1)N=C3C(C2=O)(CCN3c4ccc(cc4)N5CCOCC5)O

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SMILES CANONICAL

CACTVS 3.385Cc1sc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.7Cc1cc2c(s1)N=C3[C@](C2=O)(CCN3c4ccc(cc4)N5CCOCC5)O

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InChI

InChI 1.03InChI=1S/C20H21N3O3S/c1-13-12-16-17(24)20(25)6-7-23(19(20)21-18(16)27-13)15-4-2-14(3-5-15)22-8-10-26-11-9-22/h2-5,12,25H,6-11H2,1H3/t20-/m1/s1

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InChIKey

InChI 1.03KUIAFBSRBMWQQP-HXUWFJFHSA-N

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PDB entries

Showing all 1 items

PDB-6ysy:
Skeletal Myosin bound to MPH-220, MgADP-VO4

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