RGS
Summary
| Name: | 4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE |
| Formula: | C20 H32 N6 O12 S2 |
| Formal charge: | 0 |
| Formula weight: | 612.631 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,2'S)-4,4'-[disulfanediylbis({(2S)-2-[(carboxyacetyl)amino]-1-oxopropane-3,1-diyl}imino)]bis(2-aminobutanoic acid) (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-4-[[(2S)-3-[(2S)-3-[[(3S)-3-amino-4-hydroxy-4-oxo-butyl]amino]-2-[(3-hydroxy-3-oxo-propanoyl)amino]-3-oxo-propyl]disulfanyl-2-[(3-hydroxy-3-oxo-propanoyl)amino]propanoyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NCCC(C(=O)O)N)CSSCC(C(=O)NCCC(C(=O)O)N)NC(=O)CC(=O)O)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CCNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC(O)=O)C(=O)NCC[C@H](N)C(O)=O)NC(=O)CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CCNC(=O)[CH](CSSC[CH](NC(=O)CC(O)=O)C(=O)NCC[CH](N)C(O)=O)NC(=O)CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CNC(=O)[C@@H](CSSC[C@H](C(=O)NCC[C@@H](C(=O)O)N)NC(=O)CC(=O)O)NC(=O)CC(=O)O)[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CNC(=O)C(CSSCC(C(=O)NCCC(C(=O)O)N)NC(=O)CC(=O)O)NC(=O)CC(=O)O)C(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-23-17(33)11(25-13(27)5-15(29)30)7-39-40-8-12(26-14(28)6-16(31)32)18(34)24-4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11+,12+/m0/s1 |
| InChIKey | InChI | 1.03 | MRZMTLNHPCSZCE-NNYUYHANSA-N |
