| Properties | Image |
|---|
| MNX_ID | MNXM744961 |
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| reference | biggM:tyrasparg |
| formula | C19H28N6O7 |
| global charge | 0 |
| mol weight | 452.468 |
| InChIKey | BARBHMSSVWPKPZ-MCIONIFRSA-N |
| InChI | InChI=1S/C19H28N6O7/c20-12(8-10-3-5-11(26)6-4-10)16(29)25-14(9-15(27)28)17(30)24-13(18(31)32)2-1-7-23-19(21)22/h3-6,12-14,26H,1-2,7-9,20H2,(H,24,30)(H,25,29)(H,27,28)(H,31,32)(H4,21,22,23)/t12-,13-,14+/m1/s1 |
| SMILES | NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C19H28N6O7/c20-12(8-10-3-5-11(26)6-4-10)16(29)25-14(9-15(27)28)17(30)24-13(18(31)32)2-1-7-23-19(21)22/h3-6,12-14,26H,1-2,7-9,20H2,(H,24,30)(H,25,29)(H,27,28)(H,31,32)(H4,21,22,23)/t12-,13-,14+/m1/s1 |
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| SMILES (mnx) | [CH2:1]([CH2:2][C@H:13]([C:18](=[O:31])[OH:32])[N:24]=[C:17]([C@H:14]([CH2:9][C:15](=[O:27])[OH:28])[N:25]=[C:16]([C@@H:12]([CH2:8][C:10]1=[CH:4][CH:6]=[C:11]([OH:26])[CH:5]=[CH:3]1)[NH2:20])[OH:29])[OH:30])[CH2:7][NH:23][C:19](=[NH:21])[NH2:22] |
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