| Properties | Image |
|---|
| MNX_ID | MNXM1123740 |
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| reference | chebi:161142 |
| formula | C18H28N6O5S |
| global charge | 0 |
| mol weight | 440.526 |
| InChIKey | XXDLUZLKHOVPNW-IHRRRGAJSA-N |
| InChI | InChI=1S/C18H28N6O5S/c19-12(9-30)15(26)23-13(2-1-7-22-18(20)21)16(27)24-14(17(28)29)8-10-3-5-11(25)6-4-10/h3-6,12-14,25,30H,1-2,7-9,19H2,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12-,13-,14-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H28N6O5S/c19-12(9-30)15(26)23-13(2-1-7-22-18(20)21)16(27)24-14(17(28)29)8-10-3-5-11(25)6-4-10/h3-6,12-14,25,30H,1-2,7-9,19H2,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12-,13-,14-/m0/s1 |
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| SMILES (mnx) | [CH2:1]([CH2:2][C@@H:13]([C:16](=[N:24][C@@H:14]([CH2:8][C:10]1=[CH:4][CH:6]=[C:11]([OH:25])[CH:5]=[CH:3]1)[C:17](=[O:28])[OH:29])[OH:27])[N:23]=[C:15]([C@H:12]([CH2:9][SH:30])[NH2:19])[OH:26])[CH2:7][NH:22][C:18](=[NH:20])[NH2:21] |
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