Chemical Components in the PDB

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1AD : Summary

Code

1AD

One-letter code

X

Molecule name

(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

Systematic names

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

Formula

C15 H25 N3 O

Formal charge

0

Molecular weight

263.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1C(C#CC)CCC1CN)C(N)C2CCCC2
SMILES CACTVS 3.341 CC#C[CH]1CC[CH](CN)N1C(=O)[CH](N)C2CCCC2
SMILES OpenEye OEToolkits 1.5.0 CC#CC1CCC(N1C(=O)C(C2CCCC2)N)CN
Canonical SMILES CACTVS 3.341 CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C2CCCC2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN

IUPAC InChI

InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1

IUPAC InChI key

RIKCMKYTGBHVSX-IHRRRGAJSA-N
1AD

wwPDB Information

Atom count

44 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned