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TS5

Summary
Name:GLUTATHIONYLSPERMIDINE
Formula:C17 H34 N6 O5 S
Formal charge:0
Formula weight:434.554 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04L-gamma-glutamyl-L-cysteinyl-N-{3-[(4-aminobutyl)amino]propyl}glycinamide
OpenEye OEToolkits1.5.0(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

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NCC(=O)NCCCNCCCCN)C(NC(=O)CCC(C(=O)O)N)CS
SMILES_CANONICALCACTVS3.341NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O
SMILESCACTVS3.341NCCCCNCCCNC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN
SMILESOpenEye OEToolkits1.5.0C(CCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN
InChIInChI1.03InChI=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
InChIKeyInChI1.03NEDQLXHBVHSKNV-STQMWFEESA-N

217705

PDB entries from 2024-03-27

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