| Properties | Image |
|---|
| MNX_ID | MNXM1122154 |
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| reference | chebi:159544 |
| formula | C21H30N4O5 |
| global charge | 0 |
| mol weight | 418.494 |
| InChIKey | RNYLNYTYMXACRI-VFAJRCTISA-N |
| InChI | InChI=1S/C21H30N4O5/c1-11(2)8-15(22)19(27)25-18(12(3)26)20(28)24-17(21(29)30)9-13-10-23-16-7-5-4-6-14(13)16/h4-7,10-12,15,17-18,23,26H,8-9,22H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t12-,15+,17+,18+/m1/s1 |
| SMILES | CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O)[C@@H](C)O |
MNX internals
| InChI (mnx) | InChI=1/C21H30N4O5/c1-11(2)8-15(22)19(27)25-18(12(3)26)20(28)24-17(21(29)30)9-13-10-23-16-7-5-4-6-14(13)16/h4-7,10-12,15,17-18,23,26H,8-9,22H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t12-,15+,17+,18+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[CH2:8][C@@H:15]([C:19](=[N:25][C@@H:18]([C@@H:12]([CH3:3])[OH:26])[C:20](=[N:24][C@@H:17]([CH2:9][C:13]1=[CH:10][NH:23][C:16]2=[CH:7][CH:5]=[CH:4][CH:6]=[C:14]12)[C:21](=[O:29])[OH:30])[OH:28])[OH:27])[NH2:22] |
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