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| Ligand ID | GTD |
| InChI | InChI=1S/C16H20N6O12S/c17-8(16(27)28)1-2-12(23)19-9(15(26)18-5-13(24)25)6-35-14-10(21(31)32)3-7(20(29)30)4-11(14)22(33)34/h3-4,7-9,14H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7-,8-,9-,14+/m0/s1 |
| InChIKey | VQUXYLXGOSJDJJ-OSGJSWLFSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 10.04 | O=[N+]([O-])C1=CC([N+]([O-])=O)C=C([N+]([O-])=O)C1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N | | CACTVS 3.341 | N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1C(=C[C@@H](C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O | | OpenEye OEToolkits 1.5.0 | C1=C(C(C(=CC1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-] | | CACTVS 3.341 | N[CH](CCC(=O)N[CH](CS[CH]1C(=C[CH](C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O | | OpenEye OEToolkits 1.5.0 | C1=C(C(C(=CC1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-] |
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| Formula | C16 H20 N6 O12 S |
| Name | 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE;
(S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2,4,6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO)-5-OXOPENTANOIC ACID |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5ia9 Chain A Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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