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Summary Geometry Related PDB entries

D8G

Summary

Name:	6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
Formula:	C17 H14 F N3 O S
Formal charge:	0
Formula weight:	327.376 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccccc1CN2N=Cc4c(C2=O)n(c3c4sc(c3)C)C
SMILES_CANONICAL	CACTVS	3.341	Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13
SMILES	CACTVS	3.341	Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccccc4F
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccccc4F
InChI	InChI	1.03	InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
InChIKey	InChI	1.03	IEWYEWDDQWYJLU-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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