| Properties | Image |
|---|
| MNX_ID | MNXM1124018 |
 |
| reference | chebi:161420 |
| formula | C21H25N3O4S |
| global charge | 0 |
| mol weight | 415.515 |
| InChIKey | HPECNYCQLSVCHH-BZSNNMDCSA-N |
| InChI | InChI=1S/C21H25N3O4S/c22-16(11-14-7-3-1-4-8-14)19(25)24-18(13-29)20(26)23-17(21(27)28)12-15-9-5-2-6-10-15/h1-10,16-18,29H,11-13,22H2,(H,23,26)(H,24,25)(H,27,28)/t16-,17-,18-/m0/s1 |
| SMILES | N[C@@H](CC1=CC=CC=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/C21H25N3O4S/c22-16(11-14-7-3-1-4-8-14)19(25)24-18(13-29)20(26)23-17(21(27)28)12-15-9-5-2-6-10-15/h1-10,16-18,29H,11-13,22H2,(H,23,26)(H,24,25)(H,27,28)/t16-,17-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][CH:7]=[C:14]([CH2:11][C@@H:16]([C:19](=[N:24][C@@H:18]([CH2:13][SH:29])[C:20](=[N:23][C@@H:17]([CH2:12][C:15]2=[CH:9][CH:5]=[CH:2][CH:6]=[CH:10]2)[C:21](=[O:27])[OH:28])[OH:26])[OH:25])[NH2:22])[CH:8]=[CH:4]1 |
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