| Properties | Image |
|---|
| MNX_ID | MNXM1124015 |
 |
| reference | chebi:161417 |
| formula | C18H23N5O5S |
| global charge | 0 |
| mol weight | 421.479 |
| InChIKey | DIUBVGXMXONJCF-KKUMJFAQSA-N |
| InChI | InChI=1S/C18H23N5O5S/c19-13(8-29)16(25)22-14(6-11-7-20-9-21-11)17(26)23-15(18(27)28)5-10-1-3-12(24)4-2-10/h1-4,7,9,13-15,24,29H,5-6,8,19H2,(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t13-,14-,15-/m0/s1 |
| SMILES | N[C@@H](CS)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H23N5O5S/c19-13(8-29)16(25)22-14(6-11-7-20-9-21-11)17(26)23-15(18(27)28)5-10-1-3-12(24)4-2-10/h1-4,7,9,13-15,24,29H,5-6,8,19H2,(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t13-,14-,15-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:12]([OH:24])=[CH:4][CH:2]=[C:10]1[CH2:5][C@@H:15]([C:18](=[O:27])[OH:28])[N:23]=[C:17]([C@H:14]([CH2:6][C:11]1=[CH:7][N:20]=[CH:9][NH:21]1)[N:22]=[C:16]([C@H:13]([CH2:8][SH:29])[NH2:19])[OH:25])[OH:26] |
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