NEC

N-ETHYL-5'-CARBOXAMIDO ADENOSINE

Created:	1999-07-08
Last modified:	2011-06-04

Find Related PDB Entry
9 entries where NEC is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	4
Bond Count	40
Aromatic Bond Count	10

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-ETHYL-5'-CARBOXAMIDO ADENOSINE
Systematic Name (OpenEye OEToolkits)	(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide
Formula	C₁₂ H₁₆ N₆ O₄
Molecular Weight	308.293
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCC)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.341	CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	CCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES	CACTVS	3.341	CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChI	InChI	1.03	InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
InChIKey	InChI	1.03	JADDQZYHOWSFJD-FLNNQWSLSA-N

Drug Info: DrugBank

DrugBank ID	DB03719
Name	N-Ethyl-5'-Carboxamido Adenosine
Groups	experimental
Description	A stable adenosine A1 and A2 receptor agonist. Experimentally, it inhibits cAMP and cGMP phosphodiesterase activity. [PubChem]
Synonyms	N-Ethyl-5'-Carboxamido Adenosine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Endoplasmin	MRALWVLGLCCVLLTFGSVRADDEVDVDGTVEEDLGKSREGSRTDDEVVQ...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682