W2Z

(1R,2S)-8-(ethanesulfonyl)-2-[(4R,5S,9aM)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-1-ol

Created:	2023-09-22
Last modified:	2024-11-27

Find Related PDB Entry
1 entries where W2Z is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	3
Bond Count	59
Aromatic Bond Count	11

2D diagram of W2Z

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(1R,2S)-8-(ethanesulfonyl)-2-[(4R,5S,9aM)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-1-ol
Systematic Name (OpenEye OEToolkits)	(3~{S},4~{R})-8-ethylsulfonyl-3-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]-8-azaspiro[4.5]decan-4-ol
Formula	C₂₁ H₂₇ N₃ O₃ S
Molecular Weight	401.522
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCS(=O)(=O)N1CCC2(CCC(C2O)C2c3ccccc3c3cncn32)CC1
SMILES	CACTVS	3.385	CC[S](=O)(=O)N1CCC2(CC[CH]([CH]2O)[CH]3n4cncc4c5ccccc35)CC1
SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)N1CCC2(CCC(C2O)C3c4ccccc4-c5n3cnc5)CC1
Canonical SMILES	CACTVS	3.385	CC[S](=O)(=O)N1CCC2(CC[C@H]([C@H]2O)[C@@H]3n4cncc4c5ccccc35)CC1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)N1CCC2(CC[C@H]([C@H]2O)[C@H]3c4ccccc4-c5n3cnc5)CC1
InChI	InChI	1.06	InChI=1S/C21H27N3O3S/c1-2-28(26,27)23-11-9-21(10-12-23)8-7-17(20(21)25)19-16-6-4-3-5-15(16)18-13-22-14-24(18)19/h3-6,13-14,17,19-20,25H,2,7-12H2,1H3/t17-,19+,20+/m0/s1
InChIKey	InChI	1.06	WFTNBEBSRJTXNN-DFQSSKMNSA-N

Related Resource References

Resource Name	Reference
PubChem	129296707

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.