GCG
Summary
| Name: | BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE |
| Synonyms: | TRYPANOTHIONE |
| Formula: | C27 H49 N9 O10 S2 |
| Formal charge: | 0 |
| Formula weight: | 723.862 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,7R,26R,31S)-2,31-diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-5-[[(2R)-1-[[2-[4-[3-[2-[[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoylamino]propylamino]butylamino]-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)NCCCNCCCCNC(=O)CNC(=O)C(NC(=O)CCC(C(=O)O)N)CS)C(NC(=O)CCC(C(=O)O)N)CS |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CCC(=O)N[CH](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | PHDOXVGRXXAYEB-VJANTYMQSA-N |
