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Summary Geometry Related PDB entries

A1ATF

Summary

Name:	2-[3-fluoro-4-({(7P)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl}amino)phenyl]acetamide
Formula:	C23 H21 F N4 O3 S
Formal charge:	0
Formula weight:	452.501 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[3-fluoro-4-({(7P)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl}amino)phenyl]acetamide
OpenEye OEToolkits	2.0.7	2-[3-fluoranyl-4-[[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)Cc1ccc(Nc2nnc(c3sccc32)c2ccccc2OCCOC)c(F)c1
InChI	InChI	1.06	InChI=1S/C23H21FN4O3S/c1-30-9-10-31-19-5-3-2-4-15(19)21-22-16(8-11-32-22)23(28-27-21)26-18-7-6-14(12-17(18)24)13-20(25)29/h2-8,11-12H,9-10,13H2,1H3,(H2,25,29)(H,26,28)
InChIKey	InChI	1.06	GWLCNGUGZNFYHI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c4ccsc24
SMILES	CACTVS	3.385	COCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c4ccsc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCOc1ccccc1c2c3c(ccs3)c(nn2)Nc4ccc(cc4F)CC(=O)N
SMILES	OpenEye OEToolkits	2.0.7	COCCOc1ccccc1c2c3c(ccs3)c(nn2)Nc4ccc(cc4F)CC(=O)N

246905

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