| PDB CCD ID: | AE7 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C19 H15 N3 O3 S |
| InChI: | InChI=1S/C19H15N3O3S/c1-10-15(16-11-6-2-3-7-12(11)18(24)25-16)17(23)22(21-10)19-20-13-8-4-5-9-14(13)26-19/h2-9,16,20,23,26H,1H3/t16-/m1/s1 |
| InChIKey: | LVLUTBWXLVGTPI-MRXNPFEDSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4 | | ACDLabs 12.01 | n2c1ccccc1sc2n3c(O)c(c(n3)C)C4OC(=O)c5c4cccc5 | | OpenEye OEToolkits 2.0.6 | Cc1c(c(n(n1)C2=Sc3ccccc3N2)O)C4c5ccccc5C(=O)O4 | | OpenEye OEToolkits 2.0.6 | Cc1c(c(n(n1)C2=Sc3ccccc3N2)O)[C@H]4c5ccccc5C(=O)O4 | | CACTVS 3.385 | Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4 |
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| Name: | (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one |
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