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Summary Geometry Related PDB entries

97L

Summary

Name:	(2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile
Formula:	C22 H16 N6 O S
Formal charge:	0
Formula weight:	412.467 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NN=C(CN)c2cc(ccc12)c1cnn(C)c1c1sc2ccccc2c1C#N
InChI	InChI	1.03	InChI=1S/C22H16N6OS/c1-28-20(21-16(9-23)13-4-2-3-5-19(13)30-21)17(11-25-28)12-6-7-14-15(8-12)18(10-24)26-27-22(14)29/h2-8,11H,10,24H2,1H3,(H,27,29)
InChIKey	InChI	1.03	RDTXSYQRBOBLFV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4sc5ccccc5c4C#N
SMILES	CACTVS	3.385	Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4sc5ccccc5c4C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4c(c5ccccc5s4)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4c(c5ccccc5s4)C#N

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