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Summary Geometry Related PDB entries

IVP

Summary

Name:	N-[(4-methoxyphenyl)methyl]-N'-(4-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
Formula:	C25 H24 N4 O3
Formal charge:	0
Formula weight:	428.483 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(4-methoxyphenyl)methyl]-N'-(4-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
OpenEye OEToolkits	2.0.7	1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-1-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)methyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(cc1)NC(=O)N(Cc1ccc(OC)cc1)CC1=Nc2ccccc2C(=O)N1
InChI	InChI	1.03	InChI=1S/C25H24N4O3/c1-17-7-11-19(12-8-17)26-25(31)29(15-18-9-13-20(32-2)14-10-18)16-23-27-22-6-4-3-5-21(22)24(30)28-23/h3-14H,15-16H2,1-2H3,(H,26,31)(H,27,28,30)
InChIKey	InChI	1.03	BNCCSHGSAZQLAQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccc(C)cc4)cc1
SMILES	CACTVS	3.385	COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccc(C)cc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)NC(=O)N(Cc2ccc(cc2)OC)CC3=Nc4ccccc4C(=O)N3
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)NC(=O)N(Cc2ccc(cc2)OC)CC3=Nc4ccccc4C(=O)N3

223532

PDB entries from 2024-08-07

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