| Properties | Image |
|---|
| MNX_ID | MNXM1121717 |
 |
| reference | chebi:159106 |
| formula | C20H28N4O4S |
| global charge | 0 |
| mol weight | 420.535 |
| InChIKey | HQPHMEPBNUHPKD-XIRDDKMYSA-N |
| InChI | InChI=1S/C20H28N4O4S/c1-11(2)7-14(21)18(25)24-17(10-29)19(26)23-16(20(27)28)8-12-9-22-15-6-4-3-5-13(12)15/h3-6,9,11,14,16-17,22,29H,7-8,10,21H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t14-,16-,17-/m0/s1 |
| SMILES | CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H28N4O4S/c1-11(2)7-14(21)18(25)24-17(10-29)19(26)23-16(20(27)28)8-12-9-22-15-6-4-3-5-13(12)15/h3-6,9,11,14,16-17,22,29H,7-8,10,21H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t14-,16-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[CH2:7][C@@H:14]([C:18](=[N:24][C@@H:17]([CH2:10][SH:29])[C:19](=[N:23][C@@H:16]([CH2:8][C:12]1=[CH:9][NH:22][C:15]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:13]12)[C:20](=[O:27])[OH:28])[OH:26])[OH:25])[NH2:21] |
|