BYG
Summary
| Name: | L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteinylglycine |
| Formula: | C22 H32 N6 O10 S2 |
| Formal charge: | 0 |
| Formula weight: | 604.654 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteinylglycine |
| OpenEye OEToolkits | 1.6.1 | (2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[[(4R)-4-(6-hydroxyhexylsulfanyl)-7-nitro-5H-2,1,3-benzoxadiazol-4-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC1(SCCCCCCO)c2nonc2C(=CC1)[N+]([O-])=O |
| SMILES_CANONICAL | CACTVS | 3.352 | N[C@@H](CCC(=O)N[C@@H](CS[C@@]1(CC=C(c2nonc12)[N+]([O-])=O)SCCCCCCO)C(=O)NCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.352 | N[CH](CCC(=O)N[CH](CS[C]1(CC=C(c2nonc12)[N+]([O-])=O)SCCCCCCO)C(=O)NCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1C=C(c2c(non2)[C@]1(SCCCCCCO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1C=C(c2c(non2)C1(SCCCCCCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C22H32N6O10S2/c23-13(21(34)35)5-6-16(30)25-14(20(33)24-11-17(31)32)12-40-22(39-10-4-2-1-3-9-29)8-7-15(28(36)37)18-19(22)27-38-26-18/h7,13-14,29H,1-6,8-12,23H2,(H,24,33)(H,25,30)(H,31,32)(H,34,35)/t13-,14-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | DZIARIAPFJPVSN-FBJOKTGGSA-N |
