YOR

N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide

Created:	2023-12-08
Last modified:	2024-03-20

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2 entries where YOR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	22

2D diagram of YOR

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Chemical Component Summary
Name	N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(3~{S})-3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxidanylidene-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
Formula	C₂₇ H₂₃ N₃ O₃ S
Molecular Weight	469.555
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccccc1C1NC(=O)c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc43)c21
SMILES	CACTVS	3.385	Cc1ccccc1[CH]2NC(=O)c3cc(NC4COC4)cc(NC(=O)c5csc6ccccc56)c23
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1C2c3c(cc(cc3NC(=O)c4csc5c4cccc5)NC6COC6)C(=O)N2
Canonical SMILES	CACTVS	3.385	Cc1ccccc1[C@@H]2NC(=O)c3cc(NC4COC4)cc(NC(=O)c5csc6ccccc56)c23
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1[C@H]2c3c(cc(cc3NC(=O)c4csc5c4cccc5)NC6COC6)C(=O)N2
InChI	InChI	1.06	InChI=1S/C27H23N3O3S/c1-15-6-2-3-7-18(15)25-24-20(26(31)30-25)10-16(28-17-12-33-13-17)11-22(24)29-27(32)21-14-34-23-9-5-4-8-19(21)23/h2-11,14,17,25,28H,12-13H2,1H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKey	InChI	1.06	GQTFJOHRQMWEAZ-VWLOTQADSA-N

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.