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

WLN

Summary

Name:	5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1H)-one
Formula:	C16 H18 Cl N3 O3
Formal charge:	0
Formula weight:	335.785 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1H)-one
OpenEye OEToolkits	2.0.7	5-[(3-chlorophenyl)methyl]-1-methyl-4-morpholin-4-yl-6-oxidanyl-pyrimidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)CC=1C(=NC(=O)N(C)C=1O)N1CCOCC1
InChI	InChI	1.06	InChI=1S/C16H18ClN3O3/c1-19-15(21)13(10-11-3-2-4-12(17)9-11)14(18-16(19)22)20-5-7-23-8-6-20/h2-4,9,21H,5-8,10H2,1H3
InChIKey	InChI	1.06	NJIJWHPQTQDVAZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=C(Cc2cccc(Cl)c2)C(=NC1=O)N3CCOCC3)O
SMILES	CACTVS	3.385	CN1C(=C(Cc2cccc(Cl)c2)C(=NC1=O)N3CCOCC3)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=C(C(=NC1=O)N2CCOCC2)Cc3cccc(c3)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=C(C(=NC1=O)N2CCOCC2)Cc3cccc(c3)Cl)O

222415

건을2024-07-10부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon