Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

AIA : Summary

Code

AIA

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynyl-pyrrolidin-1-yl]-2-cyclopentyl-ethanone

Formula

C14 H23 N3 O

Formal charge

0

Molecular weight

249.352 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

XYVMJMYCUZCIPB-AVGNSLFASA-N
AIA

wwPDB Information

Atom count

41 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned