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| Ligand ID | JJI |
| InChI | InChI=1S/C24H20N8O7S5/c1-10-22-28-13(6-40-22)19(33)25-11(2)23-29-15(7-41-23)21(35)27-16(24-30-14(8-42-24)20(34)26-10)9-43-44-18-4-3-12(31(36)37)5-17(18)32(38)39/h3-8,10-11,16H,9H2,1-2H3,(H,25,33)(H,26,34)(H,27,35)/t10-,11-,16-/m0/s1 |
| InChIKey | MMEXOHZELNPTHF-MMPTUQATSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC1c2nc(cs2)C(=O)NC(c3nc(cs3)C(=O)NC(c4nc(cs4)C(=O)N1)CSSc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C | | CACTVS 3.385 | C[C@@H]1NC(=O)c2csc(n2)[C@H](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)NC(=O)c4csc(n4)[C@H](C)NC(=O)c5csc1n5 | | OpenEye OEToolkits 2.0.7 | C[C@H]1c2nc(cs2)C(=O)N[C@H](c3nc(cs3)C(=O)N[C@H](c4nc(cs4)C(=O)N1)CSSc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C | | CACTVS 3.385 | C[CH]1NC(=O)c2csc(n2)[CH](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)NC(=O)c4csc(n4)[CH](C)NC(=O)c5csc1n5 |
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| Formula | C24 H20 N8 O7 S5 |
| Name | (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8pee Chain A Residue 1401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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