| PDB CCD ID: | W9Q |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C16 H16 Cl N O3 |
| InChI: | InChI=1S/C16H16ClNO3/c1-7-10-6-11(12(7)16(19)20)13-14(18-21-15(10)13)8-2-4-9(17)5-3-8/h2-5,7,10-13,15H,6H2,1H3,(H,19,20)/t7-,10+,11-,12+,13+,15+/m0/s1 |
| InChIKey: | DIXBEPXHIWBAHY-APLPMICTSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | C[CH]1[CH]2C[CH]([CH]1C(O)=O)[CH]3[CH]2ON=C3c4ccc(Cl)cc4 | | ACDLabs 12.01 | O=C(O)C1C2CC(C1C)C1ON=C(C21)c1ccc(Cl)cc1 | | OpenEye OEToolkits 2.0.7 | C[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@H]3[C@@H]2ON=C3c4ccc(cc4)Cl | | OpenEye OEToolkits 2.0.7 | CC1C2CC(C1C(=O)O)C3C2ON=C3c4ccc(cc4)Cl | | CACTVS 3.385 | C[C@H]1[C@H]2C[C@@H]([C@@H]1C(O)=O)[C@H]3[C@@H]2ON=C3c4ccc(Cl)cc4 |
|
| Name: | (3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid |
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