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

YOV

Summary

Name:	4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one
Formula:	C15 H19 Cl N4 O
Formal charge:	0
Formula weight:	306.791 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one
OpenEye OEToolkits	2.0.7	4-chloranyl-5-[[4-[2-(dimethylamino)ethyl]phenyl]amino]-2-methyl-pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1N=CC(Nc2ccc(CCN(C)C)cc2)=C(Cl)C1=O
InChI	InChI	1.03	InChI=1S/C15H19ClN4O/c1-19(2)9-8-11-4-6-12(7-5-11)18-13-10-17-20(3)15(21)14(13)16/h4-7,10,18H,8-9H2,1-3H3
InChIKey	InChI	1.03	GMOXVZIZCRBKJB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
SMILES	CACTVS	3.385	CN(C)CCc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN(C)C)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN(C)C)Cl

222415

건을2024-07-10부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon