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

R2E

Summary

Name:	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
Synonyms:	Poziotinib, bound form
Formula:	C23 H23 Cl2 F N4 O3
Formal charge:	0
Formula weight:	493.358 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29)
InChIKey	InChI	1.06	VKPLRGNVMHDBDF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
SMILES	CACTVS	3.385	CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCC(CC1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4F)Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCC(CC1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4F)Cl)Cl

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon