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Summary Geometry Related PDB entries

N1D

Summary

Name:	7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one
Formula:	C22 H25 N3 O6 S2
Formal charge:	0
Formula weight:	491.58 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H25N3O6S2/c1-23-13-16(14-5-6-17(30-2)18(11-14)31-3)20-15(21(23)26)12-19(32-20)22(27)24-7-9-25(10-8-24)33(4,28)29/h5-6,11-13H,7-10H2,1-4H3
InChIKey	InChI	1.03	BEIFGZXXCPXAAY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)N4CCN(CC4)[S](C)(=O)=O
SMILES	CACTVS	3.385	COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)N4CCN(CC4)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1C=C(c2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)C)C1=O)c4ccc(c(c4)OC)OC
SMILES	OpenEye OEToolkits	1.7.6	CN1C=C(c2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)C)C1=O)c4ccc(c(c4)OC)OC

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