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Summary Geometry Related PDB entries

3JP

Summary

Name:	(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C26 H32 Cl2 N2 O6 S
Formal charge:	0
Formula weight:	571.513 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
OpenEye OEToolkits	1.9.2	(1R,2S,6S)-10-[3,5-bis(chloranyl)phenyl]sulfonyl-4-[2-(3,4-dimethoxyphenoxy)ethyl]-2-ethyl-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(C2CCC3)CC)CCOc4ccc(OC)c(OC)c4
InChI	InChI	1.03	InChI=1S/C26H32Cl2N2O6S/c1-4-17-16-29(10-11-36-20-8-9-24(34-2)25(15-20)35-3)26(31)23-7-5-6-22(17)30(23)37(32,33)21-13-18(27)12-19(28)14-21/h8-9,12-15,17,22-23H,4-7,10-11,16H2,1-3H3/t17-,22+,23-/m0/s1
InChIKey	InChI	1.03	SOAFFLJOXUCIRE-IMRHEYAYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4
SMILES	CACTVS	3.385	CC[CH]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CCOc4ccc(c(c4)OC)OC
SMILES	OpenEye OEToolkits	1.9.2	CCC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CCOc4ccc(c(c4)OC)OC

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