| Properties | Image |
|---|
| MNX_ID | MNXM1123779 |
 |
| reference | chebi:161181 |
| formula | C20H31N3O5S |
| global charge | 0 |
| mol weight | 425.551 |
| InChIKey | LIIXIZKVWNYQHB-STECZYCISA-N |
| InChI | InChI=1S/C20H31N3O5S/c1-4-12(2)17(20(27)28)23-19(26)16(11-13-5-7-14(24)8-6-13)22-18(25)15(21)9-10-29-3/h5-8,12,15-17,24H,4,9-11,21H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12-,15-,16-,17-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCSC)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H31N3O5S/c1-4-12(2)17(20(27)28)23-19(26)16(11-13-5-7-14(24)8-6-13)22-18(25)15(21)9-10-29-3/h5-8,12,15-17,24H,4,9-11,21H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12-,15-,16-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][C@H:12]([CH3:2])[C@@H:17]([C:20](=[O:27])[OH:28])[N:23]=[C:19]([C@H:16]([CH2:11][C:13]1=[CH:6][CH:8]=[C:14]([OH:24])[CH:7]=[CH:5]1)[N:22]=[C:18]([C@H:15]([CH2:9][CH2:10][S:29][CH3:3])[NH2:21])[OH:25])[OH:26] |
|