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Summary Geometry Related PDB entries

07T

Summary

Name:	6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
Formula:	C17 H16 N4 O2 S2
Formal charge:	0
Formula weight:	372.465 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(3-aminobenzyl)-4-methyl-2-[(R)-methylsulfinyl]-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(N=Cc3c1n(c2cc(sc23)S(=O)C)C)Cc4cccc(N)c4
InChI	InChI	1.03	InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3/t25-/m1/s1
InChIKey	InChI	1.03	ZWKJWVSEDISQIS-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.370	Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S@@](C)=O
SMILES	CACTVS	3.370	Cn1c2cc(sc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)[S@](=O)C
SMILES	OpenEye OEToolkits	1.7.2	Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)S(=O)C

224931

数据于2024-09-11公开中

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