| Properties | Image |
|---|
| MNX_ID | MNXM1124340 |
 |
| reference | chebi:161744 |
| formula | C18H23N5O5S |
| global charge | 0 |
| mol weight | 421.479 |
| InChIKey | DXSBGVKEPHDOTD-UBHSHLNASA-N |
| InChI | InChI=1S/C18H23N5O5S/c19-11(8-29)16(25)22-13(17(26)23-14(18(27)28)6-15(20)24)5-9-7-21-12-4-2-1-3-10(9)12/h1-4,7,11,13-14,21,29H,5-6,8,19H2,(H2,20,24)(H,22,25)(H,23,26)(H,27,28)/t11-,13-,14-/m0/s1 |
| SMILES | NC(=O)C[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H23N5O5S/c19-11(8-29)16(25)22-13(17(26)23-14(18(27)28)6-15(20)24)5-9-7-21-12-4-2-1-3-10(9)12/h1-4,7,11,13-14,21,29H,5-6,8,19H2,(H2,20,24)(H,22,25)(H,23,26)(H,27,28)/t11-,13-,14-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:12]2[C:10](=[CH:3]1)[C:9]([CH2:5][C@@H:13]([C:17](=[N:23][C@@H:14]([CH2:6][C:15](=[NH:20])[OH:24])[C:18](=[O:27])[OH:28])[OH:26])[N:22]=[C:16]([C@H:11]([CH2:8][SH:29])[NH2:19])[OH:25])=[CH:7][NH:21]2 |
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