| Properties | Image |
|---|
| MNX_ID | MNXM1127417 |
 |
| reference | chebi:164843 |
| formula | C20H28N4O5 |
| global charge | 0 |
| mol weight | 404.467 |
| InChIKey | BOBZBMOTRORUPT-XIRDDKMYSA-N |
| InChI | InChI=1S/C20H28N4O5/c1-11(2)7-16(20(28)29)23-19(27)17(10-25)24-18(26)14(21)8-12-9-22-15-6-4-3-5-13(12)15/h3-6,9,11,14,16-17,22,25H,7-8,10,21H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t14-,16-,17-/m0/s1 |
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H28N4O5/c1-11(2)7-16(20(28)29)23-19(27)17(10-25)24-18(26)14(21)8-12-9-22-15-6-4-3-5-13(12)15/h3-6,9,11,14,16-17,22,25H,7-8,10,21H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t14-,16-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[CH2:7][C@@H:16]([C:20](=[O:28])[OH:29])[N:23]=[C:19]([C@H:17]([CH2:10][OH:25])[N:24]=[C:18]([C@H:14]([CH2:8][C:12]1=[CH:9][NH:22][C:15]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:13]12)[NH2:21])[OH:26])[OH:27] |
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