| Properties | Image |
|---|
| MNX_ID | MNXM744954 |
 |
| reference | biggM:trpvalasp |
| formula | C20H25N4O6 |
| global charge | -1 |
| mol weight | 417.442 |
| InChIKey | RKISDJMICOREEL-UNEWFSDZSA-M |
| InChI | InChI=1S/C20H26N4O6/c1-10(2)17(19(28)23-15(20(29)30)8-16(25)26)24-18(27)13(21)7-11-9-22-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,17,22H,7-8,21H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)(H,29,30)/p-1/t13-,15-,17+/m1/s1 |
| SMILES | CC(C)[C@H](NC(=O)[C@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(=O)[O-])C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H26N4O6/c1-10(2)17(19(28)23-15(20(29)30)8-16(25)26)24-18(27)13(21)7-11-9-22-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,17,22H,7-8,21H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)(H,29,30)/t13-,15-,17+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:10]([CH3:2])[C@@H:17]([C:19](=[N:23][C@H:15]([CH2:8][C:16](=[O:25])[OH:26])[C:20](=[O:29])[OH:30])[OH:28])[N:24]=[C:18]([C@@H:13]([CH2:7][C:11]1=[CH:9][NH:22][C:14]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:12]12)[NH2:21])[OH:27] |
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