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Summary Geometry Related PDB entries

1C9

Summary

Name:	(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
Synonyms:	Dacomitinib
Formula:	C24 H25 Cl F N5 O2
Formal charge:	0
Formula weight:	469.939 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
OpenEye OEToolkits	1.7.6	(E)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]-4-piperidin-1-yl-but-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1Cl)Nc4ncnc2c4cc(c(OC)c2)NC(=O)/C=C/CN3CCCCC3
InChI	InChI	1.03	InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
InChIKey	InChI	1.03	LVXJQMNHJWSHET-AATRIKPKSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4
SMILES	CACTVS	3.370	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc2c(cc1NC(=O)/C=C/CN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
SMILES	OpenEye OEToolkits	1.7.6	COc1cc2c(cc1NC(=O)C=CCN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

218853

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