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- ChemComp-JRW: (1~{S},10~{S})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9... -

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Basic information

EntryDatabase: PDB chemical components / ID: JRW
NameName: (1~{S},10~{S})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one

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Chemical information

Composition
Formula: C19H26N2O2 / Number of atoms: 49 / Formula weight: 314.422 / Formal charge: 0
Others

6r4d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JRW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R4D
History
Create componentMar 22, 2019
Initial releaseMay 8, 2019
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 3.385CC(C)[C]12C[C](O)(N(C3CCC3)C1=O)c4ccc(C)cc4CN2
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)CNC3(CC2(N(C3=O)C4CCC4)O)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@]12C[C@@](O)(N(C3CCC3)C1=O)c4ccc(C)cc4CN2
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)CN[C@@]3(C[C@]2(N(C3=O)C4CCC4)O)C(C)C

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InChI

InChI 1.03InChI=1S/C19H26N2O2/c1-12(2)18-11-19(23,21(17(18)22)15-5-4-6-15)16-8-7-13(3)9-14(16)10-20-18/h7-9,12,15,20,23H,4-6,10-11H2,1-3H3/t18-,19-/m0/s1

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InChIKey

InChI 1.03HABACEYDTYGRSK-OALUTQOASA-N

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PDB entries

Showing all 1 items

PDB-6r4d:
Aurora-A in complex with shape-diverse fragment 58

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