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Summary Geometry Related PDB entries

HOI

Summary

Name:	~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide
Formula:	C31 H29 N3 O5
Formal charge:	0
Formula weight:	523.579 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)/t30-/m0/s1
InChIKey	InChI	1.03	JRVXFGNCHKHBPA-PMERELPUSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[C@H]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5
SMILES	CACTVS	3.385	COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[CH]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cc1)OCc2cc(ccc2OC)[C@H]3Nc4cccc(c4C(=O)N3Cc5ccccc5)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cc1)OCc2cc(ccc2OC)C3Nc4cccc(c4C(=O)N3Cc5ccccc5)O

224931

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