PKH
Summary
| Name: | ~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7$l^{4}-azabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide |
| Formula: | C21 H23 Cl N5 O S |
| Formal charge: | 1 |
| Formula weight: | 428.958 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(4M)-2-chloro-4-(6-cyclopropylpyrazin-2-yl)benzene-1-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7-azoniabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N/C(S)=[N+]1/C2CC(NC(=O)c3ccc(cc3Cl)c3cncc(n3)C3CC3)C1CC2 |
| InChI | InChI | 1.03 | InChI=1S/C21H22ClN5OS/c22-15-7-12(18-10-24-9-17(25-18)11-1-2-11)3-5-14(15)20(28)26-16-8-13-4-6-19(16)27(13)21(23)29/h3,5,7,9-11,13,16,19H,1-2,4,6,8H2,(H3,23,26,28,29)/p+1/t13-,16+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | KZSNYGBGGXEVJT-URKNILKWSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | N\C(S)=[N+]1\[C@H]2CC[C@@H]1[C@@H](C2)NC(=O)c3ccc(cc3Cl)c4cncc(n4)C5CC5 |
| SMILES | CACTVS | 3.385 | NC(S)=[N+]1[CH]2CC[CH]1[CH](C2)NC(=O)c3ccc(cc3Cl)c4cncc(n4)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1c2cncc(n2)C3CC3)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(c(cc1c2cncc(n2)C3CC3)Cl)C(=O)NC4CC5CCC4[N+]5=C(N)S |
