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

XAJ

Summary

Name:	ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
Formula:	C17 H15 F3 N2 O3
Formal charge:	0
Formula weight:	352.308 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
OpenEye OEToolkits	2.0.7	ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1~{H}-pyrrole-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1nc(c(C)c1Cc2c3c(c(cc2)C(F)(F)F)nco3)C(=O)OCC
InChI	InChI	1.03	InChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3
InChIKey	InChI	1.03	ZZBNHKLWSWWKKF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C
SMILES	CACTVS	3.385	CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon