BOB
Summary
| Name: | (S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1,4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid |
| Synonyms: | L-gamma-glutamyl-S-[(1S,2R)-2-hydroxy-1-(2-hydroxyethyl)heptyl]-L-cysteinylglycine |
| Formula: | C19 H35 N3 O8 S |
| Formal charge: | 0 |
| Formula weight: | 465.562 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | L-gamma-glutamyl-S-[(3S,4R)-1,4-dihydroxynonan-3-yl]-L-cysteinylglycine |
| OpenEye OEToolkits | 1.6.1 | (2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(3S,4R)-1,4-dihydroxynonan-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(NC(C(=O)NCC(=O)O)CSC(C(O)CCCCC)CCO)CCC(C(=O)O)N |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCCC[C@@H](O)[C@H](CCO)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O |
| SMILES | CACTVS | 3.352 | CCCCC[CH](O)[CH](CCO)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCC[C@H]([C@H](CCO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCC(C(CCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C19H35N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h12-15,23-24H,2-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14+,15-/m0/s1 |
| InChIKey | InChI | 1.03 | CLEVVMDJDMEQKG-XQLPTFJDSA-N |
