AIA

(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

Created:	2006-03-28
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where AIA is covalently linked to polymer or other heterogen groups

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	41
Chiral Atom Count	3
Bond Count	42
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynyl-pyrrolidin-1-yl]-2-cyclopentyl-ethanone
Formula	C₁₄ H₂₃ N₃ O
Molecular Weight	249.352
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1C(C#C)CCC1CN)C(N)C2CCCC2
SMILES	CACTVS	3.341	NC[CH]1CC[CH](C#C)N1C(=O)[CH](N)C2CCCC2
SMILES	OpenEye OEToolkits	1.5.0	C#CC1CCC(N1C(=O)C(C2CCCC2)N)CN
Canonical SMILES	CACTVS	3.341	NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C2CCCC2
Canonical SMILES	OpenEye OEToolkits	1.5.0	C#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN
InChI	InChI	1.03	InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1
InChIKey	InChI	1.03	XYVMJMYCUZCIPB-AVGNSLFASA-N

Drug Info: DrugBank

DrugBank ID	DB07356
Name	(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
Groups	experimental
Synonyms	(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dipeptidyl peptidase 4	MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLK...	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