| Properties | Image |
|---|
| MNX_ID | MNXM1125185 |
 |
| reference | chebi:162595 |
| formula | C19H28N4O6S |
| global charge | 0 |
| mol weight | 440.522 |
| InChIKey | UGEZSPWLJABDAR-KKUMJFAQSA-N |
| InChI | InChI=1S/C19H28N4O6S/c1-30-9-8-14(19(28)29)22-18(27)15(10-11-2-4-12(24)5-3-11)23-17(26)13(20)6-7-16(21)25/h2-5,13-15,24H,6-10,20H2,1H3,(H2,21,25)(H,22,27)(H,23,26)(H,28,29)/t13-,14-,15-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C19H28N4O6S/c1-30-9-8-14(19(28)29)22-18(27)15(10-11-2-4-12(24)5-3-11)23-17(26)13(20)6-7-16(21)25/h2-5,13-15,24H,6-10,20H2,1H3,(H2,21,25)(H,22,27)(H,23,26)(H,28,29)/t13-,14-,15-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:30][CH2:9][CH2:8][C@@H:14]([C:19](=[O:28])[OH:29])[N:22]=[C:18]([C@H:15]([CH2:10][C:11]1=[CH:3][CH:5]=[C:12]([OH:24])[CH:4]=[CH:2]1)[N:23]=[C:17]([C@H:13]([CH2:6][CH2:7][C:16](=[NH:21])[OH:25])[NH2:20])[OH:26])[OH:27] |
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