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Summary Geometry Related PDB entries

N0R

Summary

Name:	N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide
Formula:	C18 H20 Cl N5 O3
Formal charge:	0
Formula weight:	389.836 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[2-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]phenyl]-2-oxidanyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccc(NC(=O)CO)cc1)N1CCN(CC1)c1ccc(Cl)nn1
InChI	InChI	1.03	InChI=1S/C18H20ClN5O3/c19-15-5-6-16(22-21-15)23-7-9-24(10-8-23)18(27)11-13-1-3-14(4-2-13)20-17(26)12-25/h1-6,25H,7-12H2,(H,20,26)
InChIKey	InChI	1.03	WEDTXJVSLAQYOD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
SMILES	CACTVS	3.385	OCC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)NC(=O)CO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)NC(=O)CO

222415

數據於2024-07-10公開中

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