| Properties | Image |
|---|
| MNX_ID | MNXM744676 |
 |
| reference | biggM:cysaspphe |
| formula | C16H20N3O6S |
| global charge | -1 |
| mol weight | 382.418 |
| InChIKey | IIGHQOPGMGKDMT-GRYCIOLGSA-M |
| InChI | InChI=1S/C16H21N3O6S/c17-10(8-26)14(22)18-11(7-13(20)21)15(23)19-12(16(24)25)6-9-4-2-1-3-5-9/h1-5,10-12,26H,6-8,17H2,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/p-1/t10-,11+,12-/m1/s1 |
| SMILES | N[C@H](CS)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C16H21N3O6S/c17-10(8-26)14(22)18-11(7-13(20)21)15(23)19-12(16(24)25)6-9-4-2-1-3-5-9/h1-5,10-12,26H,6-8,17H2,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11+,12-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:9]([CH2:6][C@H:12]([C:16](=[O:24])[OH:25])[N:19]=[C:15]([C@H:11]([CH2:7][C:13](=[O:20])[OH:21])[N:18]=[C:14]([C@@H:10]([CH2:8][SH:26])[NH2:17])[OH:22])[OH:23])[CH:5]=[CH:3]1 |
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