| Properties | Image |
|---|
| MNX_ID | MNXM1122953 |
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| reference | chebi:160351 |
| formula | C21H29N7O6 |
| global charge | 0 |
| mol weight | 475.506 |
| InChIKey | HTOZUYZQPICRAP-BPUTZDHNSA-N |
| InChI | InChI=1S/C21H29N7O6/c22-13(9-17(29)30)18(31)27-15(6-3-7-25-21(23)24)19(32)28-16(20(33)34)8-11-10-26-14-5-2-1-4-12(11)14/h1-2,4-5,10,13,15-16,26H,3,6-9,22H2,(H,27,31)(H,28,32)(H,29,30)(H,33,34)(H4,23,24,25)/t13-,15-,16-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H29N7O6/c22-13(9-17(29)30)18(31)27-15(6-3-7-25-21(23)24)19(32)28-16(20(33)34)8-11-10-26-14-5-2-1-4-12(11)14/h1-2,4-5,10,13,15-16,26H,3,6-9,22H2,(H,27,31)(H,28,32)(H,29,30)(H,33,34)(H4,23,24,25)/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:16]([C:20](=[O:33])[OH:34])[N:28]=[C:19]([C@H:15]([CH2:6][CH2:3][CH2:7][NH:25][C:21](=[NH:23])[NH2:24])[N:27]=[C:18]([C@H:13]([CH2:9][C:17](=[O:29])[OH:30])[NH2:22])[OH:31])[OH:32])=[CH:10][NH:26]2 |
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