L6G
Summary
| Name: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione |
| Formula: | C21 H29 N5 O3 S3 |
| Formal charge: | 0 |
| Formula weight: | 495.682 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NCc1scc(n1)C3=NC(C(=O)NC(C(=O)NC(/C=C/CCS)C2)C(C)C)(C)CS3 |
| InChI | InChI | 1.03 | InChI=1S/C21H29N5O3S3/c1-12(2)17-18(28)23-13(6-4-5-7-30)8-15(27)22-9-16-24-14(10-31-16)19-26-21(3,11-32-19)20(29)25-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,27)(H,23,28)(H,25,29)/b6-4+/t13-,17+,21+/m1/s1 |
| InChIKey | InChI | 1.03 | CPERKRDUKGURNJ-BNVDZZMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c3csc(CNC(=O)C[C@H](NC1=O)\C=C\CCS)n3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1NC(=O)[C]2(C)CSC(=N2)c3csc(CNC(=O)C[CH](NC1=O)C=CCCS)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@H]1C(=O)N[C@@H](CC(=O)NCc2nc(cs2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C1C(=O)NC(CC(=O)NCc2nc(cs2)C3=NC(CS3)(C(=O)N1)C)C=CCCS |
