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Summary Geometry Related PDB entries

L5G

Summary

Name:	7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
Formula:	C22 H17 N5 O2
Formal charge:	0
Formula weight:	383.403 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
OpenEye OEToolkits	1.5.0	7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)methoxy]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(ccc2nnc(n12)COc3c4ccc(OC)cc4ncc3)c5ccccc5
SMILES_CANONICAL	CACTVS	3.341	COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
SMILES	CACTVS	3.341	COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc2c(ccnc2c1)OCc3nnc4n3nc(cc4)c5ccccc5
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc2c(ccnc2c1)OCc3nnc4n3nc(cc4)c5ccccc5
InChI	InChI	1.03	InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKey	InChI	1.03	HEAIZQNMNCHNFD-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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