ZTE
Summary
| Name: | N~1~-[(3M)-3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzene-1-sulfonyl]-L-aspartamide |
| Formula: | C16 H16 N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 420.466 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~-[(3M)-3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzene-1-sulfonyl]-L-aspartamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-~{N}-[3-(4-azanylthieno[3,2-d]pyrimidin-6-yl)phenyl]sulfonyl-butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)CC(N)C(=O)NS(=O)(=O)c1cccc(c1)c1cc2ncnc(N)c2s1 |
| InChI | InChI | 1.06 | InChI=1S/C16H16N6O4S2/c17-10(5-13(18)23)16(24)22-28(25,26)9-3-1-2-8(4-9)12-6-11-14(27-12)15(19)21-7-20-11/h1-4,6-7,10H,5,17H2,(H2,18,23)(H,22,24)(H2,19,20,21)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | YYLYXTNPSXPFAU-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC(N)=O)C(=O)N[S](=O)(=O)c1cccc(c1)c2sc3c(N)ncnc3c2 |
| SMILES | CACTVS | 3.385 | N[CH](CC(N)=O)C(=O)N[S](=O)(=O)c1cccc(c1)c2sc3c(N)ncnc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S(=O)(=O)NC(=O)[C@H](CC(=O)N)N)c2cc3c(s2)c(ncn3)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S(=O)(=O)NC(=O)C(CC(=O)N)N)c2cc3c(s2)c(ncn3)N |
