A1AWW
Summary
| Name: | L-gamma-glutamyl-S-[(8R,9S)-1-carboxy-9-nitroheptadecan-8-yl]-L-cysteinylglycine |
| Formula: | C28 H50 N4 O10 S |
| Formal charge: | 0 |
| Formula weight: | 634.782 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | L-gamma-glutamyl-S-[(8R,9S)-1-carboxy-9-nitroheptadecan-8-yl]-L-cysteinylglycine |
| OpenEye OEToolkits | 2.0.7 | (9~{R},10~{S})-9-[(2~{R})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-10-nitro-octadecanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CSC(CCCCCCCC(=O)O)C(CCCCCCCC)[N+]([O-])=O)C(=O)NCC(=O)O)CCC(N)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C28H50N4O10S/c1-2-3-4-5-7-10-13-22(32(41)42)23(14-11-8-6-9-12-15-25(34)35)43-19-21(27(38)30-18-26(36)37)31-24(33)17-16-20(29)28(39)40/h20-23H,2-19,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,36,37)(H,39,40)/t20-,21-,22-,23+/m0/s1 |
| InChIKey | InChI | 1.06 | LLKWVZVREBBXRU-CWBXHPNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC[C@@H]([C@@H](CCCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | CCCCCCCC[CH]([CH](CCCCCCCC(O)=O)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC(C(CCCCCCCC(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-] |
