Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

AIA

Summary
Name:(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
Formula:C14 H23 N3 O
Formal charge:0
Formula weight:249.352 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine
OpenEye OEToolkits1.5.0(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynyl-pyrrolidin-1-yl]-2-cyclopentyl-ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N1C(C#C)CCC1CN)C(N)C2CCCC2
SMILES_CANONICALCACTVS3.341NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C2CCCC2
SMILESCACTVS3.341NC[CH]1CC[CH](C#C)N1C(=O)[CH](N)C2CCCC2
SMILES_CANONICALOpenEye OEToolkits1.5.0C#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN
SMILESOpenEye OEToolkits1.5.0C#CC1CCC(N1C(=O)C(C2CCCC2)N)CN
InChIInChI1.03InChI=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
InChIKeyInChI1.03XYVMJMYCUZCIPB-AVGNSLFASA-N

227111

PDB entries from 2024-11-06

PDB statisticsPDBj update infoContact PDBjnumon