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Summary Geometry Related PDB entries

KYF

Summary

Name:	(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
Formula:	C20 H24 F N3 O2 S
Formal charge:	0
Formula weight:	389.487 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
OpenEye OEToolkits	2.0.7	[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl] ~{N}-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1ccc(F)cc1
InChI	InChI	1.03	InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKey	InChI	1.03	YFHRCLAKZBDRHN-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)c4ccc(F)cc4
SMILES	CACTVS	3.385	CC(C)(NC(=O)O[CH]1CN2CCC1CC2)c3csc(n3)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1csc(n1)c2ccc(cc2)F)NC(=O)O[C@@H]3CN4CCC3CC4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1csc(n1)c2ccc(cc2)F)NC(=O)OC3CN4CCC3CC4

222415

數據於2024-07-10公開中

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