| Properties | Image |
|---|
| MNX_ID | MNXM744651 |
 |
| reference | biggM:asphiscys |
| formula | C13H18N5O6S |
| global charge | -1 |
| mol weight | 372.383 |
| InChIKey | CMCIMCAQIULNDJ-HRDYMLBCSA-M |
| InChI | InChI=1S/C13H19N5O6S/c14-7(2-10(19)20)11(21)17-8(1-6-3-15-5-16-6)12(22)18-9(4-25)13(23)24/h3,5,7-9,25H,1-2,4,14H2,(H,15,16)(H,17,21)(H,18,22)(H,19,20)(H,23,24)/p-1/t7-,8+,9-/m1/s1 |
| SMILES | N[C@H](CC(=O)[O-])C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C13H19N5O6S/c14-7(2-10(19)20)11(21)17-8(1-6-3-15-5-16-6)12(22)18-9(4-25)13(23)24/h3,5,7-9,25H,1-2,4,14H2,(H,15,16)(H,17,21)(H,18,22)(H,19,20)(H,23,24)/t7-,8+,9-/m1/s1 |
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| SMILES (mnx) | [CH2:1]([C:6]1=[CH:3][N:15]=[CH:5][NH:16]1)[C@@H:8]([C:12](=[N:18][C@H:9]([CH2:4][SH:25])[C:13](=[O:23])[OH:24])[OH:22])[N:17]=[C:11]([C@@H:7]([CH2:2][C:10](=[O:19])[OH:20])[NH2:14])[OH:21] |
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