L7G
Summary
| Name: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione |
| Formula: | C23 H31 N5 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 489.654 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-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NCc1nccc(c1)C3=NC(C(=O)NC(C(=O)NC(/C=C/CCS)C2)C(C)C)(C)CS3 |
| InChI | InChI | 1.03 | InChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-16(6-4-5-9-32)11-18(29)25-12-17-10-15(7-8-24-17)21-28-23(3,13-33-21)22(31)27-19/h4,6-8,10,14,16,19,32H,5,9,11-13H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/b6-4+/t16-,19+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | KTHSULHRWFVWHD-GZGVDZSUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c3ccnc(CNC(=O)C[C@H](NC1=O)/C=C/CCS)c3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1NC(=O)[C]2(C)CSC(=N2)c3ccnc(CNC(=O)C[CH](NC1=O)C=CCCS)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@H]1C(=O)N[C@@H](CC(=O)NCc2cc(ccn2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C1C(=O)NC(CC(=O)NCc2cc(ccn2)C3=NC(CS3)(C(=O)N1)C)C=CCCS |
