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Summary Geometry Related PDB entries

A1H6F

Summary

Name:	~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine
Synonyms:	SCH66336
Formula:	C30 H32 Cl N3 O2 S
Formal charge:	0
Formula weight:	534.112 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H32ClN3O2S/c1-22-18-26-8-5-9-29(30(26)33-20-22)37(35,36)34-16-13-23(14-17-34)12-15-32-21-24-10-11-27(28(31)19-24)25-6-3-2-4-7-25/h2-11,18-20,23,32H,12-17,21H2,1H3
InChIKey	InChI	1.06	LNWTVKFMHFSNBQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1
SMILES	CACTVS	3.385	Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2cccc(c2nc1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2cccc(c2nc1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5

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