KV4
Summary
| Name: | 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine |
| Synonyms: | SGC8158 |
| Formula: | C27 H31 Cl N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 555.091 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[4-[[4-(4-chlorophenyl)phenyl]methylamino]butylsulfanylmethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc4ccc(cc4)c5ccc(cc5)Cl |
| InChI | InChI | 1.03 | InChI=1S/C27H31ClN6O3S/c28-20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-30-11-1-2-12-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-10,15-16,21,23-24,27,30,35-36H,1-2,11-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | MOBXZFNRPCKUOV-VBHAUSMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4ccc(cc4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCCNCc4ccc(cc4)c5ccc(Cl)cc5)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CNCCCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CNCCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl |
