PXW
Summary
| Name: | (1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium |
| Formula: | C24 H24 Cl N4 O S |
| Formal charge: | 1 |
| Formula weight: | 451.992 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},2~{R},4~{S})-7-[azanyl(sulfanyl)methylidene]-7-azoniabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-[3-(1-cyanocyclopropyl)phenyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S/C(N)=[N+]1\C2CC(NC(=O)c3ccc(cc3Cl)c3cccc(c3)C3(C#N)CC3)C1CC2 |
| InChI | InChI | 1.03 | InChI=1S/C24H23ClN4OS/c25-19-11-15(14-2-1-3-16(10-14)24(13-26)8-9-24)4-6-18(19)22(30)28-20-12-17-5-7-21(20)29(17)23(27)31/h1-4,6,10-11,17,20-21H,5,7-9,12H2,(H3,27,28,30,31)/p+1/t17-,20+,21+/m0/s1 |
| InChIKey | InChI | 1.03 | QYJCMFNKFUMQPQ-IOMROCGXSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | N\C(S)=[N+]/1[C@H]2CC[C@@H]/1[C@@H](C2)NC(=O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N |
| SMILES | CACTVS | 3.385 | NC(S)=[N+]1[CH]2CC[CH]1[CH](C2)NC(=O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C2(CC2)C#N)c3ccc(c(c3)Cl)C(=O)N[C@@H]4C[C@@H]5CC[C@H]4[N+]5=C(N)S |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C2(CC2)C#N)c3ccc(c(c3)Cl)C(=O)NC4CC5CCC4[N+]5=C(N)S |
