| Properties | Image |
|---|
| MNX_ID | MNXM1121680 |
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| reference | chebi:159069 |
| formula | C21H28N4O6 |
| global charge | 0 |
| mol weight | 432.477 |
| InChIKey | GBDMISNMNXVTNV-XIRDDKMYSA-N |
| InChI | InChI=1S/C21H28N4O6/c1-11(2)7-14(22)19(28)24-16(9-18(26)27)20(29)25-17(21(30)31)8-12-10-23-15-6-4-3-5-13(12)15/h3-6,10-11,14,16-17,23H,7-9,22H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t14-,16-,17-/m0/s1 |
| SMILES | CC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H28N4O6/c1-11(2)7-14(22)19(28)24-16(9-18(26)27)20(29)25-17(21(30)31)8-12-10-23-15-6-4-3-5-13(12)15/h3-6,10-11,14,16-17,23H,7-9,22H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t14-,16-,17-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:11]([CH3:2])[CH2:7][C@@H:14]([C:19](=[N:24][C@@H:16]([CH2:9][C:18](=[O:26])[OH:27])[C:20](=[N:25][C@@H:17]([CH2:8][C:12]1=[CH:10][NH:23][C:15]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:13]12)[C:21](=[O:30])[OH:31])[OH:29])[OH:28])[NH2:22] |
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