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Summary Geometry Related PDB entries

A1AUV

Summary

Name:	4-cyclohexyl-N-[(8R)-2-cyclopropyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzene-1-sulfonamide
Formula:	C21 H25 N5 O3 S
Formal charge:	0
Formula weight:	427.52 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-cyclohexyl-N-[(8R)-2-cyclopropyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	4-cyclohexyl-~{N}-(2-cyclopropyl-5-methyl-7-oxidanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc1c(O)n2nc(nc2nc1C)C1CC1)c1ccc(cc1)C1CCCCC1
InChI	InChI	1.06	InChI=1S/C21H25N5O3S/c1-13-18(20(27)26-21(22-13)23-19(24-26)16-7-8-16)25-30(28,29)17-11-9-15(10-12-17)14-5-3-2-4-6-14/h9-12,14,16,25,27H,2-8H2,1H3
InChIKey	InChI	1.06	NVBBYGHRHGFNKE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2nc(nn2c(O)c1N[S](=O)(=O)c3ccc(cc3)C4CCCCC4)C5CC5
SMILES	CACTVS	3.385	Cc1nc2nc(nn2c(O)c1N[S](=O)(=O)c3ccc(cc3)C4CCCCC4)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n2c(n1)nc(n2)C3CC3)O)NS(=O)(=O)c4ccc(cc4)C5CCCCC5
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n2c(n1)nc(n2)C3CC3)O)NS(=O)(=O)c4ccc(cc4)C5CCCCC5

248335

PDB entries from 2026-01-28

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