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| Ligand ID | NWR |
| InChI | InChI=1S/C30H36ClN3O3S2/c31-26-11-9-22(10-12-26)18-27-30(37)34-15-3-4-25(19-34)29(36)32-14-1-2-16-38-20-23-5-7-24(8-6-23)21-39-17-13-28(35)33-27/h1-2,5-12,25,27H,3-4,13-21H2,(H,32,36)(H,33,35)/b2-1+/t25-,27-/m0/s1 |
| InChIKey | PYZAWVLVOFYELK-DXKRRACBSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Clc1ccc(C[C@@H]2NC(=O)CCSCc3ccc(CSC/C=C/CNC(=O)[C@H]4CCC[N@@](C4)C2=O)cc3)cc1 | | CACTVS 3.385 | Clc1ccc(C[CH]2NC(=O)CCSCc3ccc(CSCC=CCNC(=O)[CH]4CCC[N](C4)C2=O)cc3)cc1 | | OpenEye OEToolkits 3.1.0.0 | c1cc2ccc1CSCCC(=O)NC(C(=O)N3CCCC(C3)C(=O)NCC=CCSC2)Cc4ccc(cc4)Cl | | OpenEye OEToolkits 3.1.0.0 | c1cc2ccc1CSCCC(=O)N[C@H](C(=O)N3CCC[C@@H](C3)C(=O)NC/C=C/CSC2)Cc4ccc(cc4)Cl |
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| Formula | C30 H36 Cl N3 O3 S2 |
| Name | (8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8ase Chain B Residue 301
[Download ligand structure]
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[View ligand structure]
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