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

T2Q

Summary

Name:	1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[3-[4-(trifluoromethyloxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
Formula:	C27 H25 F3 N4 O5 S
Formal charge:	0
Formula weight:	574.571 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[3-[4-(trifluoromethyloxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H25F3N4O5S/c1-40(36,37)23-11-13-33(14-12-23)21-4-2-3-18(15-21)16-34-17-20(7-10-24(34)35)26-31-25(32-39-26)19-5-8-22(9-6-19)38-27(28,29)30/h2-10,15,17,23H,11-14,16H2,1H3
InChIKey	InChI	1.03	IFOZIXCZFLEIQV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)C1CCN(CC1)c2cccc(CN3C=C(C=CC3=O)c4onc(n4)c5ccc(OC(F)(F)F)cc5)c2
SMILES	CACTVS	3.385	C[S](=O)(=O)C1CCN(CC1)c2cccc(CN3C=C(C=CC3=O)c4onc(n4)c5ccc(OC(F)(F)F)cc5)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)C1CCN(CC1)c2cccc(c2)CN3C=C(C=CC3=O)c4nc(no4)c5ccc(cc5)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)C1CCN(CC1)c2cccc(c2)CN3C=C(C=CC3=O)c4nc(no4)c5ccc(cc5)OC(F)(F)F

223790

PDB entries from 2024-08-14

PDB statistics

PDBj update info

Contact PDBj

numon