| Properties | Image |
|---|
| MNX_ID | MNXM1127981 |
 |
| reference | chebi:166019 |
| formula | C21H25N3O6S |
| global charge | 0 |
| mol weight | 447.513 |
| InChIKey | ANHVRCNNGJMJNG-BZSNNMDCSA-N |
| InChI | InChI=1S/C21H25N3O6S/c22-16(9-12-1-5-14(25)6-2-12)19(27)23-17(10-13-3-7-15(26)8-4-13)20(28)24-18(11-31)21(29)30/h1-8,16-18,25-26,31H,9-11,22H2,(H,23,27)(H,24,28)(H,29,30)/t16-,17-,18-/m0/s1 |
| SMILES | N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H25N3O6S/c22-16(9-12-1-5-14(25)6-2-12)19(27)23-17(10-13-3-7-15(26)8-4-13)20(28)24-18(11-31)21(29)30/h1-8,16-18,25-26,31H,9-11,22H2,(H,23,27)(H,24,28)(H,29,30)/t16-,17-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:5][C:14]([OH:25])=[CH:6][CH:2]=[C:12]1[CH2:9][C@@H:16]([C:19](=[N:23][C@@H:17]([CH2:10][C:13]1=[CH:4][CH:8]=[C:15]([OH:26])[CH:7]=[CH:3]1)[C:20](=[N:24][C@@H:18]([CH2:11][SH:31])[C:21](=[O:29])[OH:30])[OH:28])[OH:27])[NH2:22] |
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