GPR
Summary
| Name: | (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHRENE |
| Formula: | C24 H27 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 501.552 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | L-gamma-glutamyl-S-[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]-L-cysteinylglycine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c1ccccc1c2c(cccc2)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)-c3ccccc3[C@H]([C@@H]2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)-c3ccccc3C(C2O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | JNNIZILNBMPOAC-MOXQZVSFSA-N |
