English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

KHR

Summary

Name:	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
Formula:	C21 H20 F N5 O4 S
Formal charge:	0
Formula weight:	457.478 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3
InChIKey	InChI	1.06	GIEBWLKAVFAUAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
SMILES	CACTVS	3.385	COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OS(=O)(=O)F)OC)NCc4ccncc4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OS(=O)(=O)F)OC)NCc4ccncc4

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon