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

Y07

Summary

Name:	[2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid
Formula:	C15 H12 Cl F3 N O5 P
Formal charge:	0
Formula weight:	409.681 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid
OpenEye OEToolkits	1.7.6	[2-[2-[[2-chloranyl-5-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2ccc(cc2NC(=O)COc1ccccc1P(=O)(O)O)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C15H12ClF3NO5P/c16-10-6-5-9(15(17,18)19)7-11(10)20-14(21)8-25-12-3-1-2-4-13(12)26(22,23)24/h1-7H,8H2,(H,20,21)(H2,22,23,24)
InChIKey	InChI	1.03	JQGAEOCOPMLHLZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F
SMILES	CACTVS	3.370	O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)P(=O)(O)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)P(=O)(O)O

222926

PDB entries from 2024-07-24

PDB statistics

PDBj update info

Contact PDBj

numon