BioLiP

PDB

BioLiP

PDB CCD ID:

XOE

Number of entries in BioLiP:

Chemical formula:

C27 H24 F4 N6 O3 S

InChI:

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:

RBOAUACOQMQNBF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	F[CH]1CNC[CH](C1)Nc2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)NC5CC(CNC5)F)F
ACDLabs 12.01	O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2c2nc(ncc2)NC2CC(F)CNC2)c(F)c1F
CACTVS 3.385	F[C@@H]1CNC[C@H](C1)Nc2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F
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

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).