| Properties | Image |
|---|
| MNX_ID | MNXM1121639 |
 |
| reference | chebi:159027 |
| formula | C21H30N8O4 |
| global charge | 0 |
| mol weight | 458.523 |
| InChIKey | IRRMIGDCPOPZJW-ULQDDVLXSA-N |
| InChI | InChI=1S/C21H30N8O4/c22-15(7-4-8-26-21(23)24)18(30)28-16(10-14-11-25-12-27-14)19(31)29-17(20(32)33)9-13-5-2-1-3-6-13/h1-3,5-6,11-12,15-17H,4,7-10,22H2,(H,25,27)(H,28,30)(H,29,31)(H,32,33)(H4,23,24,26)/t15-,16-,17-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H30N8O4/c22-15(7-4-8-26-21(23)24)18(30)28-16(10-14-11-25-12-27-14)19(31)29-17(20(32)33)9-13-5-2-1-3-6-13/h1-3,5-6,11-12,15-17H,4,7-10,22H2,(H,25,27)(H,28,30)(H,29,31)(H,32,33)(H4,23,24,26)/t15-,16-,17-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:5]=[C:13]([CH2:9][C@@H:17]([C:20](=[O:32])[OH:33])[N:29]=[C:19]([C@H:16]([CH2:10][C:14]2=[CH:11][N:25]=[CH:12][NH:27]2)[N:28]=[C:18]([C@H:15]([CH2:7][CH2:4][CH2:8][NH:26][C:21](=[NH:23])[NH2:24])[NH2:22])[OH:30])[OH:31])[CH:6]=[CH:3]1 |
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