| Properties | Image |
|---|
| MNX_ID | MNXM1127115 |
 |
| reference | chebi:164534 |
| formula | C21H28N4O6 |
| global charge | 0 |
| mol weight | 432.477 |
| InChIKey | DVAAUUVLDFKTAQ-VHWLVUOQSA-N |
| InChI | InChI=1S/C21H28N4O6/c1-3-11(2)18(21(30)31)25-20(29)16(9-17(26)27)24-19(28)14(22)8-12-10-23-15-7-5-4-6-13(12)15/h4-7,10-11,14,16,18,23H,3,8-9,22H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t11-,14-,16-,18-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H28N4O6/c1-3-11(2)18(21(30)31)25-20(29)16(9-17(26)27)24-19(28)14(22)8-12-10-23-15-7-5-4-6-13(12)15/h4-7,10-11,14,16,18,23H,3,8-9,22H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t11-,14-,16-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][C@H:11]([CH3:2])[C@@H:18]([C:21](=[O:30])[OH:31])[N:25]=[C:20]([C@H:16]([CH2:9][C:17](=[O:26])[OH:27])[N:24]=[C:19]([C@H:14]([CH2:8][C:12]1=[CH:10][NH:23][C:15]2=[CH:7][CH:5]=[CH:4][CH:6]=[C:13]12)[NH2:22])[OH:28])[OH:29] |
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