| Properties | Image |
|---|
| MNX_ID | MNXM1127408 |
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| reference | chebi:164834 |
| formula | C20H29N7O5 |
| global charge | 0 |
| mol weight | 447.496 |
| InChIKey | ADMHZNPMMVKGJW-BPUTZDHNSA-N |
| InChI | InChI=1S/C20H29N7O5/c21-13(8-11-9-25-14-5-2-1-4-12(11)14)17(29)27-16(10-28)18(30)26-15(19(31)32)6-3-7-24-20(22)23/h1-2,4-5,9,13,15-16,25,28H,3,6-8,10,21H2,(H,26,30)(H,27,29)(H,31,32)(H4,22,23,24)/t13-,15-,16-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H29N7O5/c21-13(8-11-9-25-14-5-2-1-4-12(11)14)17(29)27-16(10-28)18(30)26-15(19(31)32)6-3-7-24-20(22)23/h1-2,4-5,9,13,15-16,25,28H,3,6-8,10,21H2,(H,26,30)(H,27,29)(H,31,32)(H4,22,23,24)/t13-,15-,16-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:5]=[C:14]2[C:12](=[CH:4]1)[C:11]([CH2:8][C@@H:13]([C:17](=[N:27][C@@H:16]([CH2:10][OH:28])[C:18](=[N:26][C@@H:15]([CH2:6][CH2:3][CH2:7][NH:24][C:20](=[NH:22])[NH2:23])[C:19](=[O:31])[OH:32])[OH:30])[OH:29])[NH2:21])=[CH:9][NH:25]2 |
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