RQB

(3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Created:	2023-08-22
Last modified:	2023-09-20

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1 entries where RQB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	2
Bond Count	44
Aromatic Bond Count	10

2D diagram of RQB

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Chemical Component Summary
Name	(3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Systematic Name (OpenEye OEToolkits)	(3~{S},8~{a}~{S})-3-[(1-methylindol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Formula	C₁₇ H₁₉ N₃ O₂
Molecular Weight	297.352
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(CC2NC(=O)C3CCCN3C2=O)c2ccccc21
SMILES	CACTVS	3.385	Cn1cc(C[CH]2NC(=O)[CH]3CCCN3C2=O)c4ccccc14
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c2c1cccc2)CC3C(=O)N4CCCC4C(=O)N3
Canonical SMILES	CACTVS	3.385	Cn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c4ccccc14
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c2c1cccc2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
InChI	InChI	1.06	InChI=1S/C17H19N3O2/c1-19-10-11(12-5-2-3-6-14(12)19)9-13-17(22)20-8-4-7-15(20)16(21)18-13/h2-3,5-6,10,13,15H,4,7-9H2,1H3,(H,18,21)/t13-,15-/m0/s1
InChIKey	InChI	1.06	MAIUHPJZIUPKLB-ZFWWWQNUSA-N

Related Resource References

Resource Name	Reference
PubChem	168490217

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.