| Properties | Image |
|---|
| MNX_ID | MNXM169050 |
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| reference | biggM:CE7220 |
| formula | C16H21N5O8S |
| global charge | -2 |
| mol weight | 443.438 |
| InChIKey | GAVRWBMQPWMOGY-TZIJJQLOSA-L |
| InChI | InChI=1S/C16H23N5O8S/c17-8(16(28)29)1-2-12(22)21-10(15(27)19-5-14(25)26)6-30-11(3-13(23)24)9-4-18-7-20-9/h4,7-8,10-11H,1-3,5-6,17H2,(H,18,20)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,28,29)/p-2/t8-,10-,11?/m1/s1 |
| SMILES | N[C@H](CCC([O-])=N[C@H](CSC(CC(=O)[O-])C1=CN=CN1)C(O)=NCC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C16H23N5O8S/c17-8(16(28)29)1-2-12(22)21-10(15(27)19-5-14(25)26)6-30-11(3-13(23)24)9-4-18-7-20-9/h4,7-8,10-11H,1-3,5-6,17H2,(H,18,20)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,28,29)/t8-,10-,11?/m1/s1 |
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| SMILES (mnx) | [CH2:1]([CH2:2][C:12](=[N:21][C@H:10]([CH2:6][S:30][CH:11]([CH2:3][C:13](=[O:23])[OH:24])[C:9]1=[CH:4][N:18]=[CH:7][NH:20]1)[C:15](=[N:19][CH2:5][C:14](=[O:25])[OH:26])[OH:27])[OH:22])[C@H:8]([C:16](=[O:28])[OH:29])[NH2:17] |
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