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

A1EQ7

Summary

Name:	9-[(1R)-1-[[3,5-bis(chloranyl)phenyl]amino]ethyl]-N-(2-hydroxyethyl)-N-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidine-7-carboxamide
Formula:	C24 H27 Cl2 N5 O4
Formal charge:	0
Formula weight:	520.408 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	9-[(1~{R})-1-[[3,5-bis(chloranyl)phenyl]amino]ethyl]-~{N}-(2-hydroxyethyl)-~{N}-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H27Cl2N5O4/c1-15(27-19-11-17(25)10-18(26)12-19)20-9-16(24(34)29(2)3-6-32)14-31-22(33)13-21(28-23(20)31)30-4-7-35-8-5-30/h9-15,27,32H,3-8H2,1-2H3/t15-/m1/s1
InChIKey	InChI	1.06	WMQAORLODVXCEL-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1cc(Cl)cc(Cl)c1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C(=O)N(C)CCO
SMILES	CACTVS	3.385	C[CH](Nc1cc(Cl)cc(Cl)c1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C(=O)N(C)CCO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C1=CC(=CN2C1=NC(=CC2=O)N3CCOCC3)C(=O)N(C)CCO)Nc4cc(cc(c4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C1=CC(=CN2C1=NC(=CC2=O)N3CCOCC3)C(=O)N(C)CCO)Nc4cc(cc(c4)Cl)Cl

254917

PDB entries from 2026-06-10

PDB statistics

PDBj update info

Contact PDBj

numon