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Summary Geometry Related PDB entries

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Summary

Name:	N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Formula:	C15 H14 N4 O2 S
Formal charge:	0
Formula weight:	314.362 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits	1.7.6	N-[[4-(aminomethyl)phenyl]methyl]-4-oxidanylidene-3H-thieno[2,3-d]pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2NC=Nc1scc(c12)C(=O)NCc3ccc(cc3)CN
InChI	InChI	1.03	InChI=1S/C15H14N4O2S/c16-5-9-1-3-10(4-2-9)6-17-13(20)11-7-22-15-12(11)14(21)18-8-19-15/h1-4,7-8H,5-6,16H2,(H,17,20)(H,18,19,21)
InChIKey	InChI	1.03	ZOJIHHOGTNVURO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
SMILES	CACTVS	3.385	NCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1CN)CNC(=O)c2csc3c2C(=O)NC=N3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CN)CNC(=O)c2csc3c2C(=O)NC=N3

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