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Summary Geometry Related PDB entries

1S8

Summary

Name:	N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
Formula:	C29 H24 N4 O3
Formal charge:	0
Formula weight:	476.526 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
OpenEye OEToolkits	1.7.6	N-[4-[[6-methoxy-7-oxidanyl-2-(phenylmethyl)quinazolin-4-yl]amino]phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccccc1)Nc2ccc(cc2)Nc4nc(nc3c4cc(OC)c(O)c3)Cc5ccccc5
InChI	InChI	1.03	InChI=1S/C29H24N4O3/c1-36-26-17-23-24(18-25(26)34)32-27(16-19-8-4-2-5-9-19)33-28(23)30-21-12-14-22(15-13-21)31-29(35)20-10-6-3-7-11-20/h2-15,17-18,34H,16H2,1H3,(H,31,35)(H,30,32,33)
InChIKey	InChI	1.03	MWYUDSZCUZWZIP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cc5ccccc5)nc2cc1O
SMILES	CACTVS	3.370	COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cc5ccccc5)nc2cc1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc2c(cc1O)nc(nc2Nc3ccc(cc3)NC(=O)c4ccccc4)Cc5ccccc5
SMILES	OpenEye OEToolkits	1.7.6	COc1cc2c(cc1O)nc(nc2Nc3ccc(cc3)NC(=O)c4ccccc4)Cc5ccccc5

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