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Summary Geometry Related PDB entries

L7V

Summary

Name:	1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
Formula:	C16 H18 N4 O2
Formal charge:	0
Formula weight:	298.34 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
OpenEye OEToolkits	2.0.7	1-[(2~{S})-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-pyridin-3-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1cccnc1)N1CCCC1c1nc(on1)C1CC1
InChI	InChI	1.06	InChI=1S/C16H18N4O2/c21-14(9-11-3-1-7-17-10-11)20-8-2-4-13(20)15-18-16(22-19-15)12-5-6-12/h1,3,7,10,12-13H,2,4-6,8-9H2/t13-/m0/s1
InChIKey	InChI	1.06	SHUFUJKRBBPZHJ-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Cc1cccnc1)N2CCC[C@H]2c3noc(n3)C4CC4
SMILES	CACTVS	3.385	O=C(Cc1cccnc1)N2CCC[CH]2c3noc(n3)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cnc1)CC(=O)N2CCC[C@H]2c3nc(on3)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cnc1)CC(=O)N2CCCC2c3nc(on3)C4CC4

227111

건을2024-11-06부터공개중

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