TS4
Summary
| Name: | GLUTATHIONYLSPERMIDINE DISULFIDE |
| Formula: | C34 H66 N12 O10 S2 |
| Formal charge: | 0 |
| Formula weight: | 867.092 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (14R,19R,24R)-1,24-diamino-19-{[2-({3-[(4-aminobutyl)amino]propyl}amino)-2-oxoethyl]carbamoyl}-14-{[(4R)-4-amino-4-carboxybutanoyl]amino}-10,13,21-trioxo-16,17-dithia-5,9,12,20-tetraazapentacosan-25-oic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-3-[(2R)-3-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-2-[[(4R)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-oxo-propyl]disulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NCC(=O)NCCCNCCCCN)CSSCC(C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NCCCCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@@H](N)C(O)=O |
| SMILES | CACTVS | 3.341 | NCCCCNCCCNC(=O)CNC(=O)[CH](CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](C(=O)O)N)NC(=O)CC[C@H](C(=O)O)N)CN |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CCNCCCNC(=O)CNC(=O)C(CSSCC(C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC(C(=O)O)N)NC(=O)CCC(C(=O)O)N)CN |
| InChI | InChI | 1.03 | InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24-,25+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | HCMZDPYSWPSKSP-XPGKHFPBSA-N |
