TS5
Summary
Name: | GLUTATHIONYLSPERMIDINE |
Formula: | C17 H34 N6 O5 S |
Formal charge: | 0 |
Formula weight: | 434.554 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | L-gamma-glutamyl-L-cysteinyl-N-{3-[(4-aminobutyl)amino]propyl}glycinamide |
OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NCC(=O)NCCCNCCCCN)C(NC(=O)CCC(C(=O)O)N)CS |
SMILES_CANONICAL | CACTVS | 3.341 | NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O |
SMILES | CACTVS | 3.341 | NCCCCNCCCNC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN |
SMILES | OpenEye OEToolkits | 1.5.0 | C(CCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN |
InChI | InChI | 1.03 | InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1 |
InChIKey | InChI | 1.03 | NEDQLXHBVHSKNV-STQMWFEESA-N |