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Summary Geometry Related PDB entries

9D3

Summary

Name:	N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Formula:	C19 H22 N4 O2 S
Formal charge:	0
Formula weight:	370.469 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
InChI	InChI	1.03	InChI=1S/C19H22N4O2S/c1-3-23(4-2)10-14-7-5-13(6-8-14)9-20-17(24)15-11-26-19-16(15)18(25)21-12-22-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKey	InChI	1.03	SNPTXDKRQKLKGA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
SMILES	CACTVS	3.385	CCN(CC)Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3
SMILES	OpenEye OEToolkits	2.0.6	CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3

218196

건을2024-04-10부터공개중

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