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Summary Geometry Related PDB entries

YOO

Summary

Name:	3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide
Formula:	C24 H31 N3 O4 S
Formal charge:	0
Formula weight:	457.586 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide
OpenEye OEToolkits	2.0.7	3-methoxy-5-(1-methylpiperidin-4-yl)-~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(NC(=O)c2cc(cc(OC)c2)C2CCN(C)CC2)cc1)N1CCCC1
InChI	InChI	1.06	InChI=1S/C24H31N3O4S/c1-26-13-9-18(10-14-26)19-15-20(17-22(16-19)31-2)24(28)25-21-5-7-23(8-6-21)32(29,30)27-11-3-4-12-27/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,25,28)
InChIKey	InChI	1.06	JTGUXSIYSIXMPK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC3)C4CCN(C)CC4
SMILES	CACTVS	3.385	COc1cc(cc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC3)C4CCN(C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)c2cc(cc(c2)OC)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC4
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)c2cc(cc(c2)OC)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC4

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