| Properties | Image |
|---|
| MNX_ID | MNXM744943 |
 |
| reference | biggM:trpmetval |
| formula | C21H30N4O4S |
| global charge | 0 |
| mol weight | 434.562 |
| InChIKey | NFVQCNMGJILYMI-BPQIPLTHSA-N |
| InChI | InChI=1S/C21H30N4O4S/c1-12(2)18(21(28)29)25-20(27)17(8-9-30-3)24-19(26)15(22)10-13-11-23-16-7-5-4-6-14(13)16/h4-7,11-12,15,17-18,23H,8-10,22H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t15-,17+,18-/m1/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](C(=O)O)C(C)C |
MNX internals
| InChI (mnx) | InChI=1/C21H30N4O4S/c1-12(2)18(21(28)29)25-20(27)17(8-9-30-3)24-19(26)15(22)10-13-11-23-16-7-5-4-6-14(13)16/h4-7,11-12,15,17-18,23H,8-10,22H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t15-,17+,18-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:12]([CH3:2])[C@H:18]([C:21](=[O:28])[OH:29])[N:25]=[C:20]([C@H:17]([CH2:8][CH2:9][S:30][CH3:3])[N:24]=[C:19]([C@@H:15]([CH2:10][C:13]1=[CH:11][NH:23][C:16]2=[CH:7][CH:5]=[CH:4][CH:6]=[C:14]12)[NH2:22])[OH:26])[OH:27] |
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