| Properties | Image |
|---|
| MNX_ID | MNXM167405 |
 |
| reference | sabiorkM:27212 |
| formula | C21H17N3O8S3 |
| global charge | 0 |
| mol weight | 535.581 |
| InChIKey | PFVWVVUSAORMBB-VQIMIIECSA-N |
| InChI | InChI=1S/C21H17N3O8S3/c25-15(7-11-2-1-5-33-11)22-16-18(26)23-17(21(29)30)10(9-35-19(16)23)8-34-12-3-4-14(24(31)32)13(6-12)20(27)28/h1-6,16,19H,7-9H2,(H,22,25)(H,27,28)(H,29,30)/t16-,19-/m1/s1 |
| SMILES | O=C(O)C1=C([N+](=O)[O-])C=CC(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)CC4=CC=CS4)[C@H]3SC2)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C21H17N3O8S3/c25-15(7-11-2-1-5-33-11)22-16-18(26)23-17(21(29)30)10(9-35-19(16)23)8-34-12-3-4-14(24(31)32)13(6-12)20(27)28/h1-6,16,19H,7-9H2,(H,22,25)(H,27,28)(H,29,30)/t16-,19-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:5][S:33][C:11]([CH2:7][C:15](=[N:22][C@@H:16]2[C:18](=[O:26])[N:23]3[C:17]([C:21](=[O:29])[OH:30])=[C:10]([CH2:8][S:34][C:12]4=[CH:6][C:13]([C:20](=[O:27])[OH:28])=[C:14]([N+:24]([O-:31])=[O:32])[CH:4]=[CH:3]4)[CH2:9][S:35][C@H:19]23)[OH:25])=[CH:2]1 |
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