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Summary Geometry Related PDB entries

Y89

Summary

Name:	1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
Formula:	C19 H21 Cl N4 O
Formal charge:	0
Formula weight:	356.849 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
OpenEye OEToolkits	2.0.7	1-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1)c1ccc(Cl)nn1
InChI	InChI	1.03	InChI=1S/C19H21ClN4O/c20-17-7-8-18(22-21-17)23-9-11-24(12-10-23)19(25)13-14-1-3-15(4-2-14)16-5-6-16/h1-4,7-8,16H,5-6,9-13H2
InChIKey	InChI	1.03	OKOBREVQPHXIFW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4CC4
SMILES	CACTVS	3.385	Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)C4CC4

222415

数据于2024-07-10公开中

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