PDB CCD ID: | 1HW |
Number of entries in BioLiP: | 2 |
Chemical formula: | C21 H18 F4 N2 O4 |
InChI: | InChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1 |
InChIKey: | RPGVJSZQQKMKSB-JLTOFOAXSA-N |
SMILES: | Software | SMILES |
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CACTVS 3.370 | COc1ccc2CC[C@H]3[C@H](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4 | OpenEye OEToolkits 1.7.6 | COc1ccc2c(c1)C3=NN(C(C3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO | ACDLabs 12.01 | FC(F)(F)Oc1ccc(cc1F)C4N(N=C3c2c(ccc(OC)c2)CCC34)C(=O)CO | CACTVS 3.370 | COc1ccc2CC[CH]3[CH](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4 | OpenEye OEToolkits 1.7.6 | COc1ccc2c(c1)C3=NN([C@@H]([C@@H]3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO |
|
Name: | 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone |
ZINC: | ZINC000095921335 |