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Summary Geometry Related PDB entries

447

Summary

Name:	N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide
Formula:	C29 H31 N5 O4
Formal charge:	0
Formula weight:	513.588 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide
OpenEye OEToolkits	1.5.0	N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccccc1)Nc2ccc(cc2)Nc5ncnc4cc(OCCCN3CCOCC3)c(OC)cc45
SMILES_CANONICAL	CACTVS	3.341	COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5
SMILES	CACTVS	3.341	COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(cc4)NC(=O)c5ccccc5
SMILES	OpenEye OEToolkits	1.5.0	COc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(cc4)NC(=O)c5ccccc5
InChI	InChI	1.03	InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
InChIKey	InChI	1.03	OGNYUTNQZVRGMN-UHFFFAOYSA-N

249697

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