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Summary Geometry Related PDB entries

Y0N

Summary

Name:	2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
Formula:	C23 H23 Cl2 N5 O4
Formal charge:	0
Formula weight:	504.366 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3,4-dichlorophenyl)methyl]-2-[6-(4-ethanoylpiperazin-1-yl)-2,4-bis(oxidanylidene)-1~{H}-quinazolin-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C(=O)Nc2cc1
InChI	InChI	1.06	InChI=1S/C23H23Cl2N5O4/c1-14(31)28-6-8-29(9-7-28)16-3-5-20-17(11-16)22(33)30(23(34)27-20)13-21(32)26-12-15-2-4-18(24)19(25)10-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,26,32)(H,27,34)
InChIKey	InChI	1.06	MLEBKOFCEIQPJZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc3NC(=O)N(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2
SMILES	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc3NC(=O)N(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C(=O)N3)CC(=O)NCc4ccc(c(c4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C(=O)N3)CC(=O)NCc4ccc(c(c4)Cl)Cl

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