| Properties | Image |
|---|
| MNX_ID | MNXM1123160 |
 |
| reference | chebi:160560 |
| formula | C20H27N5O5S |
| global charge | 0 |
| mol weight | 449.533 |
| InChIKey | QWTGQXGNNMIUCW-BPUTZDHNSA-N |
| InChI | InChI=1S/C20H27N5O5S/c1-31-7-6-13(21)18(27)24-15(9-17(22)26)19(28)25-16(20(29)30)8-11-10-23-14-5-3-2-4-12(11)14/h2-5,10,13,15-16,23H,6-9,21H2,1H3,(H2,22,26)(H,24,27)(H,25,28)(H,29,30)/t13-,15-,16-/m0/s1 |
| SMILES | CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H27N5O5S/c1-31-7-6-13(21)18(27)24-15(9-17(22)26)19(28)25-16(20(29)30)8-11-10-23-14-5-3-2-4-12(11)14/h2-5,10,13,15-16,23H,6-9,21H2,1H3,(H2,22,26)(H,24,27)(H,25,28)(H,29,30)/t13-,15-,16-/m0/s1 |
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| SMILES (mnx) | [CH3:1][S:31][CH2:7][CH2:6][C@@H:13]([C:18](=[N:24][C@@H:15]([CH2:9][C:17](=[NH:22])[OH:26])[C:19](=[N:25][C@@H:16]([CH2:8][C:11]1=[CH:10][NH:23][C:14]2=[CH:5][CH:3]=[CH:2][CH:4]=[C:12]12)[C:20](=[O:29])[OH:30])[OH:28])[OH:27])[NH2:21] |
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