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Summary Geometry Related PDB entries

IYS

Summary

Name:	2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione
Formula:	C25 H19 N3 O4
Formal charge:	0
Formula weight:	425.436 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits	2.0.7	2-[2-[3-(4-methoxyphenyl)-4-oxidanylidene-quinazolin-2-yl]ethyl]isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccc(cc1)N1C(=O)c2ccccc2N=C1CCN1C(=O)c2ccccc2C1=O
InChI	InChI	1.03	InChI=1S/C25H19N3O4/c1-32-17-12-10-16(11-13-17)28-22(26-21-9-5-4-8-20(21)25(28)31)14-15-27-23(29)18-6-2-3-7-19(18)24(27)30/h2-13H,14-15H2,1H3
InChIKey	InChI	1.03	ZIRMIZXHXVTMLL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N2C(=O)c3ccccc3N=C2CCN4C(=O)c5ccccc5C4=O
SMILES	CACTVS	3.385	COc1ccc(cc1)N2C(=O)c3ccccc3N=C2CCN4C(=O)c5ccccc5C4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5ccccc5C4=O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5ccccc5C4=O

222415

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