| Properties | Image |
|---|
| MNX_ID | MNXM1123765 |
 |
| reference | chebi:161167 |
| formula | C18H26N4O6S |
| global charge | 0 |
| mol weight | 426.495 |
| InChIKey | RMLWDZINJUDMEB-IHRRRGAJSA-N |
| InChI | InChI=1S/C18H26N4O6S/c1-29-7-6-12(19)16(25)21-13(8-10-2-4-11(23)5-3-10)17(26)22-14(18(27)28)9-15(20)24/h2-5,12-14,23H,6-9,19H2,1H3,(H2,20,24)(H,21,25)(H,22,26)(H,27,28)/t12-,13-,14-/m0/s1 |
| SMILES | CSCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H26N4O6S/c1-29-7-6-12(19)16(25)21-13(8-10-2-4-11(23)5-3-10)17(26)22-14(18(27)28)9-15(20)24/h2-5,12-14,23H,6-9,19H2,1H3,(H2,20,24)(H,21,25)(H,22,26)(H,27,28)/t12-,13-,14-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:29][CH2:7][CH2:6][C@@H:12]([C:16](=[N:21][C@@H:13]([CH2:8][C:10]1=[CH:3][CH:5]=[C:11]([OH:23])[CH:4]=[CH:2]1)[C:17](=[N:22][C@@H:14]([CH2:9][C:15](=[NH:20])[OH:24])[C:18](=[O:27])[OH:28])[OH:26])[OH:25])[NH2:19] |
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