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

XXI

Summary

Name:	2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide
Formula:	C26 H26 Cl N5 O3
Formal charge:	0
Formula weight:	491.969 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3-chloranyl-4-cyano-phenyl)methyl]-2-[6-(1-ethanoylpiperidin-4-yl)-4-oxidanylidene-quinazolin-3-yl]-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)C(=O)c2c1
InChI	InChI	1.06	InChI=1S/C26H26ClN5O3/c1-17(33)31-9-7-19(8-10-31)20-5-6-24-22(12-20)26(35)32(16-29-24)15-25(34)30(2)14-18-3-4-21(13-28)23(27)11-18/h3-6,11-12,16,19H,7-10,14-15H2,1-2H3
InChIKey	InChI	1.06	NOCAIBYMDMOXIX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(C)=O
SMILES	CACTVS	3.385	CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(C)Cc4ccc(c(c4)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(C)Cc4ccc(c(c4)Cl)C#N

248942

PDB entries from 2026-02-11

PDB statistics

PDBj update info

Contact PDBj

numon