| Properties | Image |
| MNX_ID | MNXM1127922 |
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| reference | chebi:165959 |
| formula | C15H21N3O6S |
| global charge | 0 |
| mol weight | 371.415 |
| InChIKey | KWKJGBHDYJOVCR-SRVKXCTJSA-N |
| InChI | InChI=1S/C15H21N3O6S/c16-10(5-8-1-3-9(20)4-2-8)13(21)17-11(6-19)14(22)18-12(7-25)15(23)24/h1-4,10-12,19-20,25H,5-7,16H2,(H,17,21)(H,18,22)(H,23,24)/t10-,11-,12-/m0/s1 |
| SMILES | N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C15H21N3O6S/c16-10(5-8-1-3-9(20)4-2-8)13(21)17-11(6-19)14(22)18-12(7-25)15(23)24/h1-4,10-12,19-20,25H,5-7,16H2,(H,17,21)(H,18,22)(H,23,24)/t10-,11-,12-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:9]([OH:20])=[CH:4][CH:2]=[C:8]1[CH2:5][C@@H:10]([C:13](=[N:17][C@@H:11]([CH2:6][OH:19])[C:14](=[N:18][C@@H:12]([CH2:7][SH:25])[C:15](=[O:23])[OH:24])[OH:22])[OH:21])[NH2:16] |
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