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Summary Geometry Related PDB entries

85E

Summary

Name:	{7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium
Formula:	C24 H18 F N6 O
Formal charge:	1
Formula weight:	425.438 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium
OpenEye OEToolkits	2.0.7	[7-[5-(1-cyano-3-fluoranyl-naphthalen-2-yl)-1-methyl-pyrazol-4-yl]-4-oxidanylidene-3~{H}-phthalazin-1-yl]methylazanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c2ccccc2cc(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1
InChI	InChI	1.03	InChI=1S/C24H17FN6O/c1-31-23(22-18(10-26)15-5-3-2-4-13(15)9-20(22)25)19(12-28-31)14-6-7-16-17(8-14)21(11-27)29-30-24(16)32/h2-9,12H,11,27H2,1H3,(H,30,32)/p+1
InChIKey	InChI	1.03	BPTYWAYMKBEXES-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N
SMILES	CACTVS	3.385	Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(cc5ccccc5c4C#N)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(cc5ccccc5c4C#N)F

250835

PDB entries from 2026-03-18

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