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Summary Geometry Related PDB entries

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Summary

Name:	(2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile
Formula:	C24 H18 N6 O
Formal charge:	0
Formula weight:	406.439 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile
OpenEye OEToolkits	2.0.7	2-[4-[4-(aminomethyl)-1-oxidanylidene-2~{H}-phthalazin-6-yl]-2-methyl-pyrazol-3-yl]naphthalene-1-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c2ccccc2ccc1c1n(C)ncc1c1ccc2C(=O)NN=C(CN)c2c1
InChI	InChI	1.03	InChI=1S/C24H18N6O/c1-30-23(17-8-6-14-4-2-3-5-16(14)20(17)11-25)21(13-27-30)15-7-9-18-19(10-15)22(12-26)28-29-24(18)31/h2-10,13H,12,26H2,1H3,(H,29,31)
InChIKey	InChI	1.03	KRKVZAJFLCDWPU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4ccc5ccccc5c4C#N
SMILES	CACTVS	3.385	Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4ccc5ccccc5c4C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4ccc5ccccc5c4C#N
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4ccc5ccccc5c4C#N

250359

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