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

XR6

Summary

Name:	(2E)-N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-(2-phenoxyethyl)prop-2-enamide
Formula:	C22 H22 F3 N5 O2
Formal charge:	0
Formula weight:	445.438 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-(2-phenoxyethyl)prop-2-enamide
OpenEye OEToolkits	2.0.7	(~{E})-~{N}-methyl-3-[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-~{N}-(2-phenoxyethyl)prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(Cn2nc(C)nn2)c(cc1)/C=C/C(=O)N(C)CCOc1ccccc1
InChI	InChI	1.06	InChI=1S/C22H22F3N5O2/c1-16-26-28-30(27-16)15-18-14-19(22(23,24)25)10-8-17(18)9-11-21(31)29(2)12-13-32-20-6-4-3-5-7-20/h3-11,14H,12-13,15H2,1-2H3
InChIKey	InChI	1.06	QJWDIKALSPGBCU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCOc1ccccc1)C(=O)/C=C/c2ccc(cc2Cn3nnc(C)n3)C(F)(F)F
SMILES	CACTVS	3.385	CN(CCOc1ccccc1)C(=O)C=Cc2ccc(cc2Cn3nnc(C)n3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nnn(n1)Cc2cc(ccc2/C=C/C(=O)N(C)CCOc3ccccc3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1nnn(n1)Cc2cc(ccc2C=CC(=O)N(C)CCOc3ccccc3)C(F)(F)F

251801

PDB entries from 2026-04-08

PDB statistics

PDBj update info

Contact PDBj

numon