| Properties | Image |
|---|
| MNX_ID | MNXM1125924 |
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| reference | chebi:163338 |
| formula | C18H28N6O5 |
| global charge | 0 |
| mol weight | 408.459 |
| InChIKey | JAWGSPUJAXYXJA-IHRRRGAJSA-N |
| InChI | InChI=1S/C18H28N6O5/c19-12(10-25)15(26)24-14(9-11-5-2-1-3-6-11)16(27)23-13(17(28)29)7-4-8-22-18(20)21/h1-3,5-6,12-14,25H,4,7-10,19H2,(H,23,27)(H,24,26)(H,28,29)(H4,20,21,22)/t12-,13-,14-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CO)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H28N6O5/c19-12(10-25)15(26)24-14(9-11-5-2-1-3-6-11)16(27)23-13(17(28)29)7-4-8-22-18(20)21/h1-3,5-6,12-14,25H,4,7-10,19H2,(H,23,27)(H,24,26)(H,28,29)(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:14]([C:16](=[N:23][C@@H:13]([CH2:7][CH2:4][CH2:8][NH:22][C:18](=[NH:20])[NH2:21])[C:17](=[O:28])[OH:29])[OH:27])[N:24]=[C:15]([C@H:12]([CH2:10][OH:25])[NH2:19])[OH:26])[CH:6]=[CH:3]1 |
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