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

XI8

Summary

Name:	2-[(5M,9aM)-7-(1-acetylpiperidin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
Formula:	C25 H26 Cl2 N4 O3
Formal charge:	0
Formula weight:	501.405 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(5M,9aM)-7-(1-acetylpiperidin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3,4-dichlorophenyl)methyl]-2-[7-(1-ethanoylpiperidin-4-yl)-4-oxidanylidene-pyrido[1,2-a]pyrimidin-3-yl]-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)N1CCC(CC1)C=1C=CC2=NC=C(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)C(=O)N2C=1
InChI	InChI	1.06	InChI=1S/C25H26Cl2N4O3/c1-16(32)30-9-7-18(8-10-30)19-4-6-23-28-13-20(25(34)31(23)15-19)12-24(33)29(2)14-17-3-5-21(26)22(27)11-17/h3-6,11,13,15,18H,7-10,12,14H2,1-2H3
InChIKey	InChI	1.06	MPYRGYCVCBKWMZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC2=CN=C3C=CC(=CN3C2=O)C4CCN(CC4)C(C)=O
SMILES	CACTVS	3.385	CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC2=CN=C3C=CC(=CN3C2=O)C4CCN(CC4)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)C2=CN3C(=NC=C(C3=O)CC(=O)N(C)Cc4ccc(c(c4)Cl)Cl)C=C2
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)C2=CN3C(=NC=C(C3=O)CC(=O)N(C)Cc4ccc(c(c4)Cl)Cl)C=C2

248942

PDB entries from 2026-02-11

PDB statistics

PDBj update info

Contact PDBj

numon