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Summary Geometry Related PDB entries

1NS

Summary

Name:	4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
Formula:	C15 H21 N5 O3 S2
Formal charge:	0
Formula weight:	383.489 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	1.7.6	4-[4-[2-(methylsulfonylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C
InChI	InChI	1.03	InChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21)
InChIKey	InChI	1.03	BKOWIHMCGFRARN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
SMILES	CACTVS	3.370	C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CS(=O)(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2
SMILES	OpenEye OEToolkits	1.7.6	CS(=O)(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2

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PDB entries from 2024-07-17

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