| Properties | Image |
|---|
| MNX_ID | MNXM1120493 |
 |
| reference | chebi:157843 |
| formula | C20H27N5O5S |
| global charge | 0 |
| mol weight | 449.533 |
| InChIKey | MTHDIEPOBSRDIV-ULQDDVLXSA-N |
| InChI | InChI=1S/C20H27N5O5S/c1-31-7-6-16(24-18(27)15(21)9-13-10-22-11-23-13)19(28)25-17(20(29)30)8-12-2-4-14(26)5-3-12/h2-5,10-11,15-17,26H,6-9,21H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,29,30)/t15-,16-,17-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H27N5O5S/c1-31-7-6-16(24-18(27)15(21)9-13-10-22-11-23-13)19(28)25-17(20(29)30)8-12-2-4-14(26)5-3-12/h2-5,10-11,15-17,26H,6-9,21H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,29,30)/t15-,16-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:31][CH2:7][CH2:6][C@@H:16]([C:19](=[N:25][C@@H:17]([CH2:8][C:12]1=[CH:3][CH:5]=[C:14]([OH:26])[CH:4]=[CH:2]1)[C:20](=[O:29])[OH:30])[OH:28])[N:24]=[C:18]([C@H:15]([CH2:9][C:13]1=[CH:10][N:22]=[CH:11][NH:23]1)[NH2:21])[OH:27] |
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