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JFK

Summary

Name:	(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C25 H29 N3 O7 S2
Formal charge:	0
Formula weight:	547.644 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5
InChI	InChI	1.03	InChI=1S/C25H29N3O7S2/c1-33-21-9-6-17(14-22(21)34-2)35-13-12-27-11-10-16-4-3-5-20(24(27)29)28(16)37(31,32)18-7-8-19-23(15-18)36-25(30)26-19/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,26,30)/t16-,20+/m1/s1
InChIKey	InChI	1.03	ZRLORMGNOHTVCB-UZLBHIALSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC
SMILES	CACTVS	3.370	COc1ccc(OCCN2CC[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)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)SC(=O)N5
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)SC(=O)N5

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