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Summary Geometry Related PDB entries

55M

Summary

Name:	(4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
Formula:	C20 H21 N3 O4 S
Formal charge:	0
Formula weight:	399.463 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
OpenEye OEToolkits	1.9.2	(4R)-4-[(1R)-1-[[6-(3,4-dimethoxyphenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy]ethyl]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c24c(cc(c1cc(c(OC)cc1)OC)nc2OC(C3CNC(C3)=O)C)ncs4
InChI	InChI	1.03	InChI=1S/C20H21N3O4S/c1-11(13-7-18(24)21-9-13)27-20-19-15(22-10-28-19)8-14(23-20)12-4-5-16(25-2)17(6-12)26-3/h4-6,8,10-11,13H,7,9H2,1-3H3,(H,21,24)/t11-,13-/m1/s1
InChIKey	InChI	1.03	OTUKQYFHRKKGEI-DGCLKSJQSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1OC)c2cc3ncsc3c(O[C@H](C)[C@H]4CNC(=O)C4)n2
SMILES	CACTVS	3.385	COc1ccc(cc1OC)c2cc3ncsc3c(O[CH](C)[CH]4CNC(=O)C4)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@H]([C@@H]1CC(=O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3
SMILES	OpenEye OEToolkits	1.9.2	CC(C1CC(=O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3

227344

數據於2024-11-13公開中

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