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Summary Geometry Related PDB entries

1NR

Summary

Name:	4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
Formula:	C19 H27 N5 O2 S
Formal charge:	0
Formula weight:	389.515 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)
InChIKey	InChI	1.03	NSPKBHVNVJWICU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
SMILES	CACTVS	3.370	CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2

219869

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