A1IL9
Summary
| Name: | 2-chloranyl-4-[[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]carbamoyl]benzenesulfinic acid |
| Formula: | C30 H30 Cl N5 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 640.173 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-chloranyl-4-[[4-[(9~{S})-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]carbamoyl]benzenesulfinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H30ClN5O5S2/c1-15-16(2)42-29-25(15)26(33-22(14-24(37)41-30(4,5)6)27-35-34-17(3)36(27)29)18-7-10-20(11-8-18)32-28(38)19-9-12-23(43(39)40)21(31)13-19/h7-13,22H,14H2,1-6H3,(H,32,38)(H,39,40)/t22-/m0/s1 |
| InChIKey | InChI | 1.06 | HUHIHKHTLHUPGQ-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)OC(C)(C)C)N=C(c4ccc(NC(=O)c5ccc(c(Cl)c5)[S](O)=O)cc4)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)OC(C)(C)C)N=C(c4ccc(NC(=O)c5ccc(c(Cl)c5)[S](O)=O)cc4)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)NC(=O)c5ccc(c(c5)Cl)S(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)NC(=O)c5ccc(c(c5)Cl)S(=O)O)C |
