| Properties | Image |
|---|
| MNX_ID | MNXM1123242 |
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| reference | chebi:160642 |
| formula | C17H25N3O5S2 |
| global charge | 0 |
| mol weight | 415.537 |
| InChIKey | XBYKTPZCWQQSGB-IHRRRGAJSA-N |
| InChI | InChI=1S/C17H25N3O5S2/c1-27-7-6-12(18)15(22)20-14(9-26)16(23)19-13(17(24)25)8-10-2-4-11(21)5-3-10/h2-5,12-14,21,26H,6-9,18H2,1H3,(H,19,23)(H,20,22)(H,24,25)/t12-,13-,14-/m0/s1 |
| SMILES | CSCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C17H25N3O5S2/c1-27-7-6-12(18)15(22)20-14(9-26)16(23)19-13(17(24)25)8-10-2-4-11(21)5-3-10/h2-5,12-14,21,26H,6-9,18H2,1H3,(H,19,23)(H,20,22)(H,24,25)/t12-,13-,14-/m0/s1 |
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| SMILES (mnx) | [CH3:1][S:27][CH2:7][CH2:6][C@@H:12]([C:15](=[N:20][C@@H:14]([CH2:9][SH:26])[C:16](=[N:19][C@@H:13]([CH2:8][C:10]1=[CH:3][CH:5]=[C:11]([OH:21])[CH:4]=[CH:2]1)[C:17](=[O:24])[OH:25])[OH:23])[OH:22])[NH2:18] |
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