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

X3O

Summary

Name:	2-{bis[5-(trifluoromethyl)pyridin-2-yl]phosphoryl}-2-methyl-N-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)propanamide
Formula:	C25 H21 F9 N3 O2 P S
Formal charge:	0
Formula weight:	629.478 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{bis[5-(trifluoromethyl)pyridin-2-yl]phosphoryl}-2-methyl-N-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)propanamide
OpenEye OEToolkits	2.0.7	2-bis[5-(trifluoromethyl)pyridin-2-yl]phosphoryl-2-methyl-~{N}-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(c1ccc(cn1)C(F)(F)F)(c1ccc(cn1)C(F)(F)F)C(C)(C)C(=O)NCCSc1ccccc1C(F)(F)F
InChI	InChI	1.06	InChI=1S/C25H21F9N3O2PS/c1-22(2,21(38)35-11-12-41-18-6-4-3-5-17(18)25(32,33)34)40(39,19-9-7-15(13-36-19)23(26,27)28)20-10-8-16(14-37-20)24(29,30)31/h3-10,13-14H,11-12H2,1-2H3,(H,35,38)
InChIKey	InChI	1.06	YZQNSGLJZOYKHY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[P@@](=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F
SMILES	CACTVS	3.385	CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[P](=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F

226262

건을2024-10-16부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon