| Properties | Image |
|---|
| MNX_ID | MNXM744683 |
 |
| reference | biggM:cystyrasn |
| formula | C16H22N4O6S |
| global charge | 0 |
| mol weight | 398.441 |
| InChIKey | IWVNIQXKTIQXCT-GRYCIOLGSA-N |
| InChI | InChI=1S/C16H22N4O6S/c17-10(7-27)14(23)19-11(5-8-1-3-9(21)4-2-8)15(24)20-12(16(25)26)6-13(18)22/h1-4,10-12,21,27H,5-7,17H2,(H2,18,22)(H,19,23)(H,20,24)(H,25,26)/t10-,11+,12-/m1/s1 |
| SMILES | NC(=O)C[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](N)CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C16H22N4O6S/c17-10(7-27)14(23)19-11(5-8-1-3-9(21)4-2-8)15(24)20-12(16(25)26)6-13(18)22/h1-4,10-12,21,27H,5-7,17H2,(H2,18,22)(H,19,23)(H,20,24)(H,25,26)/t10-,11+,12-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:9]([OH:21])=[CH:4][CH:2]=[C:8]1[CH2:5][C@@H:11]([C:15](=[N:20][C@H:12]([CH2:6][C:13](=[NH:18])[OH:22])[C:16](=[O:25])[OH:26])[OH:24])[N:19]=[C:14]([C@@H:10]([CH2:7][SH:27])[NH2:17])[OH:23] |
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