YBS

[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone

Created:	2021-02-17
Last modified:	2021-08-25

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1 entries where YBS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	18

2D diagram of YBS

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Chemical Component Summary
Name	[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone
Systematic Name (OpenEye OEToolkits)	[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone
Formula	C₂₃ H₂₃ N₃ O₂
Molecular Weight	373.448
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3)Cc4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC2(CCN(CC2)C(=O)c3cccnc3c4ccncc4)O
Canonical SMILES	CACTVS	3.385	OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3)Cc4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC2(CCN(CC2)C(=O)c3cccnc3c4ccncc4)O
InChI	InChI	1.03	InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2
InChIKey	InChI	1.03	XKUZMIUSBMCVPP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB16987
Name	Soticlestat
Groups	investigational
Synonyms	Soticlestat
Categories	Cholesterol 24S-Hydroxylase Inhibitor
CAS number	1429505-03-2

Related Resource References

Resource Name	Reference
PubChem	73437845
ChEMBL	CHEMBL4298172

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.