English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

XXU

Summary

Name:	2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
Formula:	C24 H25 Cl2 N5 O3
Formal charge:	0
Formula weight:	502.393 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3,4-dichlorophenyl)methyl]-2-[6-(4-ethanoylpiperazin-1-yl)-2-methyl-4-oxidanylidene-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(C)=Nc2cc1
InChI	InChI	1.06	InChI=1S/C24H25Cl2N5O3/c1-15-28-22-6-4-18(30-9-7-29(8-10-30)16(2)32)12-19(22)24(34)31(15)14-23(33)27-13-17-3-5-20(25)21(26)11-17/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,27,33)
InChIKey	InChI	1.06	BBPZNXFFBLQKEF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc3N=C(C)N(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2
SMILES	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc3N=C(C)N(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=Nc2ccc(cc2C(=O)N1CC(=O)NCc3ccc(c(c3)Cl)Cl)N4CCN(CC4)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=Nc2ccc(cc2C(=O)N1CC(=O)NCc3ccc(c(c3)Cl)Cl)N4CCN(CC4)C(=O)C

250835

PDB entries from 2026-03-18

PDB statistics

PDBj update info

Contact PDBj

numon