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Summary Geometry Related PDB entries

1KU

Summary

Name:	(1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C25 H29 N3 O6 S2
Formal charge:	0
Formula weight:	531.644 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
OpenEye OEToolkits	1.7.6	(1R,6S,10R)-10-(1,3-benzothiazol-6-ylsulfonyl)-4-[2-(3,4-dimethoxyphenoxy)ethyl]-4,10-diazabicyclo[4.3.1]decan-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c4ccc5ncsc5c4
InChI	InChI	1.03	InChI=1S/C25H29N3O6S2/c1-32-22-9-6-18(14-23(22)33-2)34-13-12-27-11-10-17-4-3-5-21(25(27)29)28(17)36(30,31)19-7-8-20-24(15-19)35-16-26-20/h6-9,14-17,21H,3-5,10-13H2,1-2H3/t17-,21+/m1/s1
InChIKey	InChI	1.03	TYHBYWWSKXMBHC-UTKZUKDTSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5ncsc5c4)C2=O)cc1OC
SMILES	CACTVS	3.370	COc1ccc(OCCN2CC[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5ncsc5c4)C2=O)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc(cc1OC)OCCN2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)scn5
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)scn5

246704

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