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Summary Geometry Related PDB entries

A1C4J

Summary

Name:	4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[4-(1H-pyrrol-1-yl)benzene-1-sulfonyl]piperidine
Formula:	C18 H21 N5 O2 S
Formal charge:	0
Formula weight:	371.457 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[4-(1H-pyrrol-1-yl)benzene-1-sulfonyl]piperidine
OpenEye OEToolkits	3.1.0.0	4-(4-methyl-1,2,4-triazol-3-yl)-1-(4-pyrrol-1-ylphenyl)sulfonyl-piperidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(c1ccc(cc1)n1cccc1)N1CCC(CC1)c1nncn1C
InChI	InChI	1.06	InChI=1S/C18H21N5O2S/c1-21-14-19-20-18(21)15-8-12-23(13-9-15)26(24,25)17-6-4-16(5-7-17)22-10-2-3-11-22/h2-7,10-11,14-15H,8-9,12-13H2,1H3
InChIKey	InChI	1.06	ZFHLENIRSSBASD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnnc1C2CCN(CC2)[S](=O)(=O)c3ccc(cc3)n4cccc4
SMILES	CACTVS	3.385	Cn1cnnc1C2CCN(CC2)[S](=O)(=O)c3ccc(cc3)n4cccc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1cnnc1C2CCN(CC2)S(=O)(=O)c3ccc(cc3)n4cccc4
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cnnc1C2CCN(CC2)S(=O)(=O)c3ccc(cc3)n4cccc4

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