4RX
Summary
| Name: | N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide |
| Formula: | C17 H20 Cl N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 365.878 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C4(NC(c1cccc(c1)Cl)=O)CC2C3COCC2(N=C(S3)N)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C17H20ClN3O2S/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22)/t12-,13+,14+,17-/m0/s1 |
| InChIKey | InChI | 1.03 | SLYXQQNGVHPIRQ-CFAJVAMVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]23CC[C@@H](C[C@@H]2[C@@H](COC3)S1)NC(=O)c4cccc(Cl)c4 |
| SMILES | CACTVS | 3.385 | NC1=N[C]23CC[CH](C[CH]2[CH](COC3)S1)NC(=O)c4cccc(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@]34COC[C@H]([C@H]3C2)SC(=N4)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)C(=O)NC2CCC34COCC(C3C2)SC(=N4)N |
