NWR
Summary
| 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 |
| Formula: | C30 H36 Cl N3 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 586.208 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | 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 | InChI | 1.06 | PYZAWVLVOFYELK-DXKRRACBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(C[C@@H]2NC(=O)CCSCc3ccc(CSC/C=C/CNC(=O)[C@H]4CCC[N@@](C4)C2=O)cc3)cc1 |
| SMILES | CACTVS | 3.385 | Clc1ccc(C[CH]2NC(=O)CCSCc3ccc(CSCC=CCNC(=O)[CH]4CCC[N](C4)C2=O)cc3)cc1 |
| SMILES_CANONICAL | 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 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2ccc1CSCCC(=O)NC(C(=O)N3CCCC(C3)C(=O)NCC=CCSC2)Cc4ccc(cc4)Cl |
