| Properties | Image |
|---|
| MNX_ID | MNXM1123554 |
 |
| reference | chebi:160955 |
| formula | C18H22N4O6S |
| global charge | 0 |
| mol weight | 422.463 |
| InChIKey | RMFITHMDQGFSDC-UBHSHLNASA-N |
| InChI | InChI=1S/C18H22N4O6S/c19-11(6-15(23)24)16(25)21-13(17(26)22-14(8-29)18(27)28)5-9-7-20-12-4-2-1-3-10(9)12/h1-4,7,11,13-14,20,29H,5-6,8,19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t11-,13-,14-/m0/s1 |
| SMILES | N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H22N4O6S/c19-11(6-15(23)24)16(25)21-13(17(26)22-14(8-29)18(27)28)5-9-7-20-12-4-2-1-3-10(9)12/h1-4,7,11,13-14,20,29H,5-6,8,19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t11-,13-,14-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:12]2[C:10](=[CH:3]1)[C:9]([CH2:5][C@@H:13]([C:17](=[N:22][C@@H:14]([CH2:8][SH:29])[C:18](=[O:27])[OH:28])[OH:26])[N:21]=[C:16]([C@H:11]([CH2:6][C:15](=[O:23])[OH:24])[NH2:19])[OH:25])=[CH:7][NH:20]2 |
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