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

A1IZX

Summary

Name:	3-[2-fluoranyl-3-(trifluoromethyl)phenyl]-4-[[4-(methylamino)-6-propan-2-yl-quinazolin-2-yl]amino]benzoic acid
Formula:	C26 H22 F4 N4 O2
Formal charge:	0
Formula weight:	498.472 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[2-fluoranyl-3-(trifluoromethyl)phenyl]-4-[[4-(methylamino)-6-propan-2-yl-quinazolin-2-yl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H22F4N4O2/c1-13(2)14-7-9-21-18(11-14)23(31-3)34-25(33-21)32-20-10-8-15(24(35)36)12-17(20)16-5-4-6-19(22(16)27)26(28,29)30/h4-13H,1-3H3,(H,35,36)(H2,31,32,33,34)
InChIKey	InChI	1.06	NVXLCRYRBAZDFU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1nc(Nc2ccc(cc2c3cccc(c3F)C(F)(F)F)C(O)=O)nc4ccc(cc14)C(C)C
SMILES	CACTVS	3.385	CNc1nc(Nc2ccc(cc2c3cccc(c3F)C(F)(F)F)C(O)=O)nc4ccc(cc14)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3c4cccc(c4F)C(F)(F)F)C(=O)O)NC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3c4cccc(c4F)C(F)(F)F)C(=O)O)NC

250835

PDB entries from 2026-03-18

PDB statistics

PDBj update info

Contact PDBj

numon