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Summary Geometry Related PDB entries

X5M

Summary

Name:	(5R,6P)-6-[4-(diethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydropyridazin-3(2H)-one
Formula:	C15 H20 N4 O3
Formal charge:	0
Formula weight:	304.344 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5R,6P)-6-[4-(diethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydropyridazin-3(2H)-one
OpenEye OEToolkits	3.1.0.0	(4~{R})-3-[4-(diethylamino)-3-nitro-phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCN(CC)c1ccc(cc1[N+]([O-])=O)C1=NNC(=O)CC1C
InChI	InChI	1.06	InChI=1S/C15H20N4O3/c1-4-18(5-2)12-7-6-11(9-13(12)19(21)22)15-10(3)8-14(20)16-17-15/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,20)/t10-/m1/s1
InChIKey	InChI	1.06	YOSSKNZHADPXJX-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)c1ccc(cc1[N+]([O-])=O)C2=NNC(=O)C[C@H]2C
SMILES	CACTVS	3.385	CCN(CC)c1ccc(cc1[N+]([O-])=O)C2=NNC(=O)C[CH]2C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN(CC)c1ccc(cc1[N+](=O)[O-])C2=NNC(=O)C[C@H]2C
SMILES	OpenEye OEToolkits	3.1.0.0	CCN(CC)c1ccc(cc1[N+](=O)[O-])C2=NNC(=O)CC2C

254587

PDB entries from 2026-06-03

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