| PDB CCD ID: | TOJ |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C17 H18 N4 O3 S |
| InChI: | InChI=1S/C17H18N4O3S/c18-16-15(14(22)11-3-1-2-4-13(11)21(23)24)25-17(20-16)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8,18H2,(H,19,20)/t9-,10+,12+/m0/s1 |
| InChIKey: | JRNXAQINDCOHGS-HOSYDEDBSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Nc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O | | ACDLabs 12.01 | c1cc(c(cc1)[N+](=O)[O-])C(=O)c2c(nc(s2)NC4C3CC(CC3)C4)N | | OpenEye OEToolkits 2.0.7 | c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@@H]3C[C@H]4CC[C@@H]3C4)N)[N+](=O)[O-] | | CACTVS 3.385 | Nc1nc(N[CH]2C[CH]3CC[CH]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O | | OpenEye OEToolkits 2.0.7 | c1ccc(c(c1)C(=O)c2c(nc(s2)NC3CC4CCC3C4)N)[N+](=O)[O-] |
|
| Name: | (4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone |
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