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Summary Geometry Related PDB entries

AKF

Summary

Name:	(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
Formula:	C20 H24 F N3 O3 S
Formal charge:	0
Formula weight:	405.486 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-fluoro-3-hydroxyphenyl)-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-fluoranyl-3-oxidanyl-phenyl)-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)c1cc(O)c(F)cc1
InChI	InChI	1.03	InChI=1S/C20H24FN3O3S/c1-20(2,23-19(26)27-16-10-24-7-5-12(16)6-8-24)17-11-28-18(22-17)13-3-4-14(21)15(25)9-13/h3-4,9,11-12,16,25H,5-8,10H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKey	InChI	1.03	LRJXHGILPIXDQG-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)c4ccc(F)c(O)c4
SMILES	CACTVS	3.385	CC(C)(NC(=O)O[CH]1CN2CCC1CC2)c3csc(n3)c4ccc(F)c(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1csc(n1)c2ccc(c(c2)O)F)NC(=O)O[C@@H]3CN4CCC3CC4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1csc(n1)c2ccc(c(c2)O)F)NC(=O)OC3CN4CCC3CC4

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PDB entries from 2024-06-12

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