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Summary Geometry Related PDB entries

X7R

Summary

Name:	5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide
Formula:	C25 H29 Cl2 F N2 O4 S
Formal charge:	0
Formula weight:	543.478 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide
OpenEye OEToolkits	2.0.7	4-[[1-[(1~{S})-1-[3,5-bis(chloranyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoranyl-~{N}-methylsulfonyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(cc2C2CC2)C(=O)NS(C)(=O)=O)CC1
InChI	InChI	1.06	InChI=1S/C25H29Cl2FN2O4S/c1-15(18-9-19(26)11-20(27)10-18)30-7-5-16(6-8-30)14-34-24-13-23(28)22(12-21(24)17-3-4-17)25(31)29-35(2,32)33/h9-13,15-17H,3-8,14H2,1-2H3,(H,29,31)/t15-/m0/s1
InChIKey	InChI	1.06	SXOAHIZWCZOILH-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4
SMILES	CACTVS	3.385	C[CH](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cc(cc(c1)Cl)Cl)N2CCC(CC2)COc3cc(c(cc3C4CC4)C(=O)NS(=O)(=O)C)F
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc(cc(c1)Cl)Cl)N2CCC(CC2)COc3cc(c(cc3C4CC4)C(=O)NS(=O)(=O)C)F

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