ACC
Summary
| Name: | N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE |
| Formula: | C13 H24 N3 O6 S2 |
| Formal charge: | 1 |
| Formula weight: | 382.476 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(5S)-5-ammonio-5-carboxypentanoyl]-L-cysteinyl-S-methyl-D-cysteine |
| OpenEye OEToolkits | 1.5.0 | [(2S)-1-hydroxy-6-[[(2R)-1-[[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-propan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-1,6-dioxo-hexan-2-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)[NH3+])CS)CSC |
| SMILES_CANONICAL | CACTVS | 3.341 | CSC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CSC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH]([NH3+])C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CSC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)[NH3+] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CSCC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C13H23N3O6S2/c1-24-6-9(13(21)22)16-11(18)8(5-23)15-10(17)4-2-3-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p+1/t7-,8-,9+/m0/s1 |
| InChIKey | InChI | 1.03 | FTCBRKCNMSXWJP-XHNCKOQMSA-O |
