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Summary Geometry Related PDB entries

W9Z

Summary

Name:	6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline
Formula:	C20 H17 N7
Formal charge:	0
Formula weight:	355.396 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline
OpenEye OEToolkits	1.7.6	6-[(1S)-1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nc4ccc(nn4c1C(c3cc2cccnc2cc3)C)c5cn(nc5)C
InChI	InChI	1.03	InChI=1S/C20H17N7/c1-13(14-5-6-17-15(10-14)4-3-9-21-17)20-24-23-19-8-7-18(25-27(19)20)16-11-22-26(2)12-16/h3-13H,1-2H3/t13-/m0/s1
InChIKey	InChI	1.03	VQYHPUHKYSSEOB-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5
SMILES	CACTVS	3.370	C[CH](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C
SMILES	OpenEye OEToolkits	1.7.6	CC(c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C

223532

數據於2024-08-07公開中

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