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Summary Geometry Related PDB entries

21W

Summary

Name:	N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
Formula:	C19 H18 N6 O2 S
Formal charge:	0
Formula weight:	394.45 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits	1.7.6	N-[[4-[(1H-imidazol-2-ylmethylamino)methyl]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)CNCc4nccn4
InChI	InChI	1.03	InChI=1S/C19H18N6O2S/c26-17(14-10-28-19-16(14)18(27)24-11-25-19)23-8-13-3-1-12(2-4-13)7-20-9-15-21-5-6-22-15/h1-6,10-11,20H,7-9H2,(H,21,22)(H,23,26)(H,24,25,27)
InChIKey	InChI	1.03	RLANZYKQCHLLJS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1ccc(CNCc2[nH]ccn2)cc1)c3csc4N=CNC(=O)c34
SMILES	CACTVS	3.385	O=C(NCc1ccc(CNCc2[nH]ccn2)cc1)c3csc4N=CNC(=O)c34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNCc2[nH]ccn2)CNC(=O)c3csc4c3C(=O)NC=N4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNCc2[nH]ccn2)CNC(=O)c3csc4c3C(=O)NC=N4

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