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

XRC

Summary

Name:	2-(3,4-dichlorophenyl)-1-{4-[(4-fluorophenyl)methyl]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
Formula:	C22 H18 Cl2 F N3 O
Formal charge:	0
Formula weight:	430.302 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3,4-dichlorophenyl)-1-{4-[(4-fluorophenyl)methyl]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
OpenEye OEToolkits	2.0.7	2-(3,4-dichlorophenyl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)CC(=O)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1
InChI	InChI	1.06	InChI=1S/C22H18Cl2FN3O/c23-18-6-3-15(9-19(18)24)11-22(29)28-8-7-20-17(12-28)21(27-13-26-20)10-14-1-4-16(25)5-2-14/h1-6,9,13H,7-8,10-12H2
InChIKey	InChI	1.06	IYTLJVIRDMPAQI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(Cc2ncnc3CCN(Cc23)C(=O)Cc4ccc(Cl)c(Cl)c4)cc1
SMILES	CACTVS	3.385	Fc1ccc(Cc2ncnc3CCN(Cc23)C(=O)Cc4ccc(Cl)c(Cl)c4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2c3c(ncn2)CCN(C3)C(=O)Cc4ccc(c(c4)Cl)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2c3c(ncn2)CCN(C3)C(=O)Cc4ccc(c(c4)Cl)Cl)F

248636

PDB entries from 2026-02-04

PDB statistics

PDBj update info

Contact PDBj

numon