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Summary Geometry Related PDB entries

Z7I

Summary

Name:	N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide
Formula:	C23 H29 Cl2 N3 O5 S
Formal charge:	0
Formula weight:	530.464 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-[3,5-bis(chloranyl)-4-(6-methoxy-5-propan-2-yl-pyridin-3-yl)oxy-phenyl]-2-(1-methylsulfonylpiperidin-4-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(ncc(c1)Oc2c(Cl)cc(cc2Cl)NC(=O)CC3CCN(S(C)(=O)=O)CC3)OC)C(C)C
InChI	InChI	1.03	InChI=1S/C23H29Cl2N3O5S/c1-14(2)18-12-17(13-26-23(18)32-3)33-22-19(24)10-16(11-20(22)25)27-21(29)9-15-5-7-28(8-6-15)34(4,30)31/h10-15H,5-9H2,1-4H3,(H,27,29)
InChIKey	InChI	1.03	CMWKFXBFRJPOBS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(CC3)[S](C)(=O)=O)cc2Cl)cc1C(C)C
SMILES	CACTVS	3.385	COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(CC3)[S](C)(=O)=O)cc2Cl)cc1C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1cc(cnc1OC)Oc2c(cc(cc2Cl)NC(=O)CC3CCN(CC3)S(=O)(=O)C)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1cc(cnc1OC)Oc2c(cc(cc2Cl)NC(=O)CC3CCN(CC3)S(=O)(=O)C)Cl

222415

数据于2024-07-10公开中

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