| Properties | Image |
|---|
| MNX_ID | MNXM1127113 |
 |
| reference | chebi:164532 |
| formula | C21H24N6O6 |
| global charge | 0 |
| mol weight | 456.459 |
| InChIKey | MWHOLXNKRKRQQH-XIRDDKMYSA-N |
| InChI | InChI=1S/C21H24N6O6/c22-14(5-11-8-24-15-4-2-1-3-13(11)15)19(30)26-16(7-18(28)29)20(31)27-17(21(32)33)6-12-9-23-10-25-12/h1-4,8-10,14,16-17,24H,5-7,22H2,(H,23,25)(H,26,30)(H,27,31)(H,28,29)(H,32,33)/t14-,16-,17-/m0/s1 |
| SMILES | N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H24N6O6/c22-14(5-11-8-24-15-4-2-1-3-13(11)15)19(30)26-16(7-18(28)29)20(31)27-17(21(32)33)6-12-9-23-10-25-12/h1-4,8-10,14,16-17,24H,5-7,22H2,(H,23,25)(H,26,30)(H,27,31)(H,28,29)(H,32,33)/t14-,16-,17-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:15]2[C:13](=[CH:3]1)[C:11]([CH2:5][C@@H:14]([C:19](=[N:26][C@@H:16]([CH2:7][C:18](=[O:28])[OH:29])[C:20](=[N:27][C@@H:17]([CH2:6][C:12]1=[CH:9][N:23]=[CH:10][NH:25]1)[C:21](=[O:32])[OH:33])[OH:31])[OH:30])[NH2:22])=[CH:8][NH:24]2 |
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