| Properties | Image |
|---|
| MNX_ID | MNXM1125333 |
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| reference | chebi:162745 |
| formula | C17H23N3O5S |
| global charge | 0 |
| mol weight | 381.454 |
| InChIKey | BVTYXOFTHDXSNI-IHRRRGAJSA-N |
| InChI | InChI=1S/C17H23N3O5S/c21-11-5-3-10(4-6-11)8-13(16(23)20-14(9-26)17(24)25)19-15(22)12-2-1-7-18-12/h3-6,12-14,18,21,26H,1-2,7-9H2,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1 |
| SMILES | O=C(O)[C@H](CS)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1 |
MNX internals
| InChI (mnx) | InChI=1/C17H23N3O5S/c21-11-5-3-10(4-6-11)8-13(16(23)20-14(9-26)17(24)25)19-15(22)12-2-1-7-18-12/h3-6,12-14,18,21,26H,1-2,7-9H2,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]1[CH2:2][C@@H:12]([C:15](=[N:19][C@@H:13]([CH2:8][C:10]2=[CH:4][CH:6]=[C:11]([OH:21])[CH:5]=[CH:3]2)[C:16](=[N:20][C@@H:14]([CH2:9][SH:26])[C:17](=[O:24])[OH:25])[OH:23])[OH:22])[NH:18][CH2:7]1 |
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