| Properties | Image |
|---|
| MNX_ID | MNXM1127577 |
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| reference | chebi:165004 |
| formula | C18H25N3O7S |
| global charge | 0 |
| mol weight | 427.479 |
| InChIKey | YRBHLWWGSSQICE-IHRRRGAJSA-N |
| InChI | InChI=1S/C18H25N3O7S/c1-29-7-6-13(18(27)28)20-17(26)14(9-15(23)24)21-16(25)12(19)8-10-2-4-11(22)5-3-10/h2-5,12-14,22H,6-9,19H2,1H3,(H,20,26)(H,21,25)(H,23,24)(H,27,28)/t12-,13-,14-/m0/s1 |
| SMILES | CSCC[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/C18H25N3O7S/c1-29-7-6-13(18(27)28)20-17(26)14(9-15(23)24)21-16(25)12(19)8-10-2-4-11(22)5-3-10/h2-5,12-14,22H,6-9,19H2,1H3,(H,20,26)(H,21,25)(H,23,24)(H,27,28)/t12-,13-,14-/m0/s1 |
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| SMILES (mnx) | [CH3:1][S:29][CH2:7][CH2:6][C@@H:13]([C:18](=[O:27])[OH:28])[N:20]=[C:17]([C@H:14]([CH2:9][C:15](=[O:23])[OH:24])[N:21]=[C:16]([C@H:12]([CH2:8][C:10]1=[CH:3][CH:5]=[C:11]([OH:22])[CH:4]=[CH:2]1)[NH2:19])[OH:25])[OH:26] |
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