| Properties | Image |
|---|
| MNX_ID | MNXM1123884 |
 |
| reference | chebi:161286 |
| formula | C18H28N6O4S |
| global charge | 0 |
| mol weight | 424.527 |
| InChIKey | YMORXCKTSSGYIG-IHRRRGAJSA-N |
| InChI | InChI=1S/C18H28N6O4S/c19-12(9-11-5-2-1-3-6-11)15(25)23-13(7-4-8-22-18(20)21)16(26)24-14(10-29)17(27)28/h1-3,5-6,12-14,29H,4,7-10,19H2,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t12-,13-,14-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H28N6O4S/c19-12(9-11-5-2-1-3-6-11)15(25)23-13(7-4-8-22-18(20)21)16(26)24-14(10-29)17(27)28/h1-3,5-6,12-14,29H,4,7-10,19H2,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t12-,13-,14-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:5]=[C:11]([CH2:9][C@@H:12]([C:15](=[N:23][C@@H:13]([CH2:7][CH2:4][CH2:8][NH:22][C:18](=[NH:20])[NH2:21])[C:16](=[N:24][C@@H:14]([CH2:10][SH:29])[C:17](=[O:27])[OH:28])[OH:26])[OH:25])[NH2:19])[CH:6]=[CH:3]1 |
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