P8Q
Summary
| Name: | (S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide |
| Synonyms: | TW12 |
| Formula: | C33 H36 Cl N7 O4 S |
| Formal charge: | 0 |
| Formula weight: | 662.201 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]phenyl]-~{N}'-oxidanyl-octanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H36ClN7O4S/c1-19-20(2)46-33-30(19)31(22-10-12-23(34)13-11-22)37-26(32-39-38-21(3)41(32)33)18-29(44)36-25-16-14-24(15-17-25)35-27(42)8-6-4-5-7-9-28(43)40-45/h10-17,26,45H,4-9,18H2,1-3H3,(H,35,42)(H,36,44)(H,40,43)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | CKKMTTRRFWJCCL-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5)Cl)C |
