| Properties | Image |
|---|
| MNX_ID | MNXM1125288 |
 |
| reference | chebi:162699 |
| formula | C22H31N7O4 |
| global charge | 0 |
| mol weight | 457.535 |
| InChIKey | XNJVJEHDZPDPQL-BZSNNMDCSA-N |
| InChI | InChI=1S/C22H31N7O4/c23-22(24)26-10-4-8-17(21(32)33)28-20(31)18(29-19(30)16-7-3-9-25-16)11-13-12-27-15-6-2-1-5-14(13)15/h1-2,5-6,12,16-18,25,27H,3-4,7-11H2,(H,28,31)(H,29,30)(H,32,33)(H4,23,24,26)/t16-,17-,18-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H]1CCCN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H31N7O4/c23-22(24)26-10-4-8-17(21(32)33)28-20(31)18(29-19(30)16-7-3-9-25-16)11-13-12-27-15-6-2-1-5-14(13)15/h1-2,5-6,12,16-18,25,27H,3-4,7-11H2,(H,28,31)(H,29,30)(H,32,33)(H4,23,24,26)/t16-,17-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:6]=[C:15]2[C:14](=[CH:5]1)[C:13]([CH2:11][C@@H:18]([C:20](=[N:28][C@@H:17]([CH2:8][CH2:4][CH2:10][NH:26][C:22](=[NH:23])[NH2:24])[C:21](=[O:32])[OH:33])[OH:31])[N:29]=[C:19]([C@@H:16]1[CH2:7][CH2:3][CH2:9][NH:25]1)[OH:30])=[CH:12][NH:27]2 |
|