| Properties | Image |
|---|
| MNX_ID | MNXM1125133 |
 |
| reference | chebi:162543 |
| formula | C21H28N6O6 |
| global charge | 0 |
| mol weight | 460.491 |
| InChIKey | CMFBOXUBWMZZMD-BPUTZDHNSA-N |
| InChI | InChI=1S/C21H28N6O6/c22-13(5-7-17(23)28)19(30)27-16(9-11-10-25-14-4-2-1-3-12(11)14)20(31)26-15(21(32)33)6-8-18(24)29/h1-4,10,13,15-16,25H,5-9,22H2,(H2,23,28)(H2,24,29)(H,26,31)(H,27,30)(H,32,33)/t13-,15-,16-/m0/s1 |
| SMILES | NC(=O)CC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H28N6O6/c22-13(5-7-17(23)28)19(30)27-16(9-11-10-25-14-4-2-1-3-12(11)14)20(31)26-15(21(32)33)6-8-18(24)29/h1-4,10,13,15-16,25H,5-9,22H2,(H2,23,28)(H2,24,29)(H,26,31)(H,27,30)(H,32,33)/t13-,15-,16-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:14]2[C:12](=[CH:3]1)[C:11]([CH2:9][C@@H:16]([C:20](=[N:26][C@@H:15]([CH2:6][CH2:8][C:18](=[NH:24])[OH:29])[C:21](=[O:32])[OH:33])[OH:31])[N:27]=[C:19]([C@H:13]([CH2:5][CH2:7][C:17](=[NH:23])[OH:28])[NH2:22])[OH:30])=[CH:10][NH:25]2 |
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