| Properties | Image |
|---|
| MNX_ID | MNXM1127598 |
 |
| reference | chebi:165025 |
| formula | C21H25N3O5S |
| global charge | 0 |
| mol weight | 431.514 |
| InChIKey | BVDHHLMIZFCAAU-BZSNNMDCSA-N |
| InChI | InChI=1S/C21H25N3O5S/c22-16(10-14-6-8-15(25)9-7-14)19(26)24-18(12-30)20(27)23-17(21(28)29)11-13-4-2-1-3-5-13/h1-9,16-18,25,30H,10-12,22H2,(H,23,27)(H,24,26)(H,28,29)/t16-,17-,18-/m0/s1 |
| SMILES | N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H25N3O5S/c22-16(10-14-6-8-15(25)9-7-14)19(26)24-18(12-30)20(27)23-17(21(28)29)11-13-4-2-1-3-5-13/h1-9,16-18,25,30H,10-12,22H2,(H,23,27)(H,24,26)(H,28,29)/t16-,17-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:13]([CH2:11][C@@H:17]([C:21](=[O:28])[OH:29])[N:23]=[C:20]([C@H:18]([CH2:12][SH:30])[N:24]=[C:19]([C@H:16]([CH2:10][C:14]2=[CH:7][CH:9]=[C:15]([OH:25])[CH:8]=[CH:6]2)[NH2:22])[OH:26])[OH:27])[CH:5]=[CH:3]1 |
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