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Summary Geometry Related PDB entries

384

Summary

Name:	(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C20 H28 Cl2 N2 O6 S
Formal charge:	0
Formula weight:	495.417 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
OpenEye OEToolkits	1.9.2	(1R,2S,6S)-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-(2-methoxyethoxy)-4-(2-methoxyethyl)-4,10-diazabicyclo[4.3.1]decan-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(OCCOC)C2CCC3)CCOC
InChI	InChI	1.03	InChI=1S/C20H28Cl2N2O6S/c1-28-7-6-23-13-19(30-9-8-29-2)17-4-3-5-18(20(23)25)24(17)31(26,27)16-11-14(21)10-15(22)12-16/h10-12,17-19H,3-9,13H2,1-2H3/t17-,18+,19+/m1/s1
InChIKey	InChI	1.03	NVEGGBQTNWZDFS-QYZOEREBSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCO[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
SMILES	CACTVS	3.385	COCCO[CH]1CN(CCOC)C(=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COCCN1C[C@@H]([C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)OCCOC
SMILES	OpenEye OEToolkits	1.9.2	COCCN1CC(C2CCCC(C1=O)N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)OCCOC

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