English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

SX8

Summary

Name:	6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
Formula:	C18 H13 N7 S
Formal charge:	0
Formula weight:	359.408 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
OpenEye OEToolkits	1.5.0	6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]sulfanyl]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C
SMILES_CANONICAL	CACTVS	3.341	Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
SMILES	CACTVS	3.341	Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5
SMILES	OpenEye OEToolkits	1.5.0	Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5
InChI	InChI	1.03	InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
InChIKey	InChI	1.03	BCZUAADEACICHN-UHFFFAOYSA-N

223166

건을2024-07-31부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon