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

RLA

Summary

Name:	ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
Formula:	C17 H18 F3 N O2
Formal charge:	0
Formula weight:	325.326 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
OpenEye OEToolkits	2.0.7	ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrrole-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)Cc2c(nc(C(OCC)=O)c2C)C)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C17H18F3NO2/c1-4-23-16(22)15-10(2)14(11(3)21-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,21H,4,9H2,1-3H3
InChIKey	InChI	1.03	PWRCYLHLZGCFQH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1[nH]c(C)c(Cc2ccc(cc2)C(F)(F)F)c1C
SMILES	CACTVS	3.385	CCOC(=O)c1[nH]c(C)c(Cc2ccc(cc2)C(F)(F)F)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(c([nH]1)C)Cc2ccc(cc2)C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(c([nH]1)C)Cc2ccc(cc2)C(F)(F)F)C

224572

PDB entries from 2024-09-04

PDB statistics

PDBj update info

Contact PDBj

numon