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Summary Geometry Related PDB entries

A1CEA

Summary

Name:	Canertinib
Synonyms:	N-{4-(3-chloro-4-fluoroanilino)-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide
Formula:	C24 H25 Cl F N5 O3
Formal charge:	0
Formula weight:	485.938 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-{4-(3-chloro-4-fluoroanilino)-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(cc1Cl)Nc1ncnc2cc(OCCCN3CCOCC3)c(NC(=O)C=C)cc21
InChI	InChI	1.06	InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
InChIKey	InChI	1.06	OMZCMEYTWSXEPZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
SMILES	CACTVS	3.385	Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C=CC(=O)Nc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(c(c4)Cl)F
SMILES	OpenEye OEToolkits	3.1.0.0	C=CC(=O)Nc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(c(c4)Cl)F

247947

PDB entries from 2026-01-21

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