| Properties | Image |
|---|
| MNX_ID | MNXM1120657 |
 |
| reference | chebi:158038 |
| formula | C21H26N6O5 |
| global charge | 0 |
| mol weight | 442.476 |
| InChIKey | YERBCFWVWITTEJ-NAZCDGGXSA-N |
| InChI | InChI=1S/C21H26N6O5/c1-11(28)18(21(31)32)27-20(30)17(6-12-8-24-16-5-3-2-4-14(12)16)26-19(29)15(22)7-13-9-23-10-25-13/h2-5,8-11,15,17-18,24,28H,6-7,22H2,1H3,(H,23,25)(H,26,29)(H,27,30)(H,31,32)/t11-,15+,17+,18+/m1/s1 |
| SMILES | C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H26N6O5/c1-11(28)18(21(31)32)27-20(30)17(6-12-8-24-16-5-3-2-4-14(12)16)26-19(29)15(22)7-13-9-23-10-25-13/h2-5,8-11,15,17-18,24,28H,6-7,22H2,1H3,(H,23,25)(H,26,29)(H,27,30)(H,31,32)/t11-,15+,17+,18+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:11]([C@@H:18]([C:21](=[O:31])[OH:32])[N:27]=[C:20]([C@H:17]([CH2:6][C:12]1=[CH:8][NH:24][C:16]2=[CH:5][CH:3]=[CH:2][CH:4]=[C:14]12)[N:26]=[C:19]([C@H:15]([CH2:7][C:13]1=[CH:9][N:23]=[CH:10][NH:25]1)[NH2:22])[OH:29])[OH:30])[OH:28] |
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