JRW

(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

Created:	2019-03-22
Last modified:	2019-05-08

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1 entries where JRW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	6

2D diagram of JRW

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Chemical Component Summary
Name	(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
Systematic Name (OpenEye OEToolkits)	(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
Formula	C₁₉ H₂₆ N₂ O₂
Molecular Weight	314.422
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[C]12C[C](O)(N(C3CCC3)C1=O)c4ccc(C)cc4CN2
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)CNC3(CC2(N(C3=O)C4CCC4)O)C(C)C
Canonical SMILES	CACTVS	3.385	CC(C)[C@@]12C[C@@](O)(N(C3CCC3)C1=O)c4ccc(C)cc4CN2
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)CN[C@@]3(C[C@]2(N(C3=O)C4CCC4)O)C(C)C
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	HABACEYDTYGRSK-OALUTQOASA-N

Related Resource References

Resource Name	Reference
PubChem	138115402

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.