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Summary Geometry Related PDB entries

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Summary

Name:	6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
Formula:	C19 H17 N5
Formal charge:	0
Formula weight:	315.372 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl[1,2,4]triazolo[3,4-a]phthalazine
OpenEye OEToolkits	1.7.6	6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5
InChI	InChI	1.03	InChI=1S/C19H17N5/c1-13-20-21-18-16-8-4-5-9-17(16)19(22-24(13)18)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3
InChIKey	InChI	1.03	NMJYSGXBNVGFPT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25
SMILES	CACTVS	3.385	Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4
SMILES	OpenEye OEToolkits	1.7.6	Cc1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4

222926

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