4RZ
Summary
| Name: | N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide |
| Formula: | C15 H18 Cl N3 O S |
| Formal charge: | 0 |
| Formula weight: | 323.841 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide |
| OpenEye OEToolkits | 1.9.2 | N-[(4aS,6S,8aR)-2-azanyl-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chloranyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC2CC1C(N=C(SC1)N)CC2)c3cc(Cl)ccc3 |
| InChI | InChI | 1.03 | InChI=1S/C15H18ClN3OS/c16-11-3-1-2-9(6-11)14(20)18-12-4-5-13-10(7-12)8-21-15(17)19-13/h1-3,6,10,12-13H,4-5,7-8H2,(H2,17,19)(H,18,20)/t10-,12+,13-/m1/s1 |
| InChIKey | InChI | 1.03 | TUSBLKXHGGIFCU-KGYLQXTDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@@H]2CC[C@@H](C[C@@H]2CS1)NC(=O)c3cccc(Cl)c3 |
| SMILES | CACTVS | 3.385 | NC1=N[CH]2CC[CH](C[CH]2CS1)NC(=O)c3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@@H]3[C@H](C2)CSC(=N3)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)Cl)C(=O)NC2CCC3C(C2)CSC(=N3)N |
