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

XOE

Summary

Name:	1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide
Formula:	C27 H24 F4 N6 O3 S
Formal charge:	0
Formula weight:	588.576 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide
OpenEye OEToolkits	2.0.7	1-phenyl-~{N}-[2,3,6-tris(fluoranyl)-4-[3-[2-[[(3~{S},5~{S})-5-fluoranylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-phenyl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2c2nc(ncc2)NC2CC(F)CNC2)c(F)c1F
InChI	InChI	1.06	InChI=1S/C27H24F4N6O3S/c28-17-11-18(14-32-13-17)35-27-34-10-8-21(36-27)19-7-4-9-33-26(19)40-22-12-20(29)25(24(31)23(22)30)37-41(38,39)15-16-5-2-1-3-6-16/h1-10,12,17-18,32,37H,11,13-15H2,(H,34,35,36)
InChIKey	InChI	1.06	RBOAUACOQMQNBF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	F[C@@H]1CNC[C@H](C1)Nc2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F
SMILES	CACTVS	3.385	F[CH]1CNC[CH](C1)Nc2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)N[C@H]5C[C@@H](CNC5)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)NC5CC(CNC5)F)F

223532

数据于2024-08-07公开中

PDB statistics

PDBj update info

Contact PDBj

numon