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Summary Geometry Related PDB entries

5TF

Summary

Name:	(S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine
Formula:	C17 H19 N7
Formal charge:	0
Formula weight:	321.38 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(propan-2-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
OpenEye OEToolkits	1.9.2	N-propan-2-yl-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nc4ccc(nn4c1C(c3c2cccnc2nc3)C)NC(C)C
InChI	InChI	1.03	InChI=1S/C17H19N7/c1-10(2)20-14-6-7-15-21-22-17(24(15)23-14)11(3)13-9-19-16-12(13)5-4-8-18-16/h4-11H,1-3H3,(H,18,19)(H,20,23)/t11-/m0/s1
InChIKey	InChI	1.03	PUIUZHJXBDSQEZ-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1
SMILES	CACTVS	3.385	CC(C)Nc1ccc2nnc([CH](C)c3c[nH]c4ncccc34)n2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](c1c[nH]c2c1cccn2)c3nnc4n3nc(cc4)NC(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC(C)Nc1ccc2nnc(n2n1)C(C)c3c[nH]c4c3cccn4

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건을2024-07-10부터공개중

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