data_6A6 # _chem_comp.id 6A6 _chem_comp.name "(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-25 _chem_comp.pdbx_modified_date 2016-12-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 338.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6A6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5IDP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 6A6 C2 C1 C 0 1 Y N N -3.121 -12.853 6.303 3.884 -2.384 -0.065 C2 6A6 1 6A6 C3 C2 C 0 1 Y N N -4.111 -13.598 6.936 3.960 -1.668 -1.248 C3 6A6 2 6A6 C4 C3 C 0 1 Y N N -4.228 -13.591 8.323 3.453 -0.384 -1.311 C4 6A6 3 6A6 C5 C4 C 0 1 Y N N -3.350 -12.841 9.103 2.870 0.185 -0.194 C5 6A6 4 6A6 C6 C5 C 0 1 Y N N -2.367 -12.086 8.444 2.794 -0.529 0.987 C6 6A6 5 6A6 C7 C6 C 0 1 Y N N -2.245 -12.097 7.064 3.301 -1.813 1.053 C7 6A6 6 6A6 C8 C7 C 0 1 N N S -3.466 -12.811 10.630 2.318 1.586 -0.265 C8 6A6 7 6A6 C11 C8 C 0 1 N N N -1.926 -13.687 12.396 2.100 3.754 0.957 C11 6A6 8 6A6 C12 C9 C 0 1 N N N -2.091 -15.115 11.878 0.582 3.578 1.033 C12 6A6 9 6A6 C15 C10 C 0 1 N N N -5.439 -13.904 11.854 0.203 0.357 -0.360 C15 6A6 10 6A6 C17 C11 C 0 1 Y N N -6.239 -12.654 11.939 -1.273 0.325 -0.400 C17 6A6 11 6A6 C18 C12 C 0 1 Y N N -6.415 -11.901 10.781 -1.958 -0.757 0.140 C18 6A6 12 6A6 C19 C13 C 0 1 Y N N -7.131 -10.722 10.803 -3.351 -0.776 0.096 C19 6A6 13 6A6 C21 C14 C 0 1 Y N N -7.572 -11.046 13.166 -3.341 1.373 -1.029 C21 6A6 14 6A6 F1 F1 F 0 1 N N N -3.003 -12.861 4.959 4.375 -3.642 -0.004 F1 6A6 15 6A6 C10 C15 C 0 1 N N N -2.062 -12.711 11.258 2.775 2.380 0.963 C10 6A6 16 6A6 C13 C16 C 0 1 N N N -3.459 -15.263 11.201 0.100 2.797 -0.193 C13 6A6 17 6A6 N14 N1 N 0 1 N N N -4.198 -13.974 11.245 0.850 1.536 -0.276 N14 6A6 18 6A6 O16 O1 O 0 1 N N N -5.945 -14.896 12.353 0.835 -0.681 -0.403 O16 6A6 19 6A6 C20 C17 C 0 1 Y N N -7.726 -10.274 12.000 -4.050 0.297 -0.493 C20 6A6 20 6A6 C22 C18 C 0 1 Y N N -6.842 -12.212 13.139 -1.980 1.390 -0.979 C22 6A6 21 6A6 N23 N2 N 0 1 Y N N -8.353 -9.098 11.683 -5.382 0.005 -0.391 N23 6A6 22 6A6 N24 N3 N 0 1 Y N N -8.149 -8.813 10.323 -5.537 -1.229 0.249 N24 6A6 23 6A6 C25 C19 C 0 1 Y N N -7.440 -9.756 9.764 -4.368 -1.726 0.554 C25 6A6 24 6A6 N26 N4 N 0 1 N N N -7.018 -9.848 8.437 -4.132 -2.941 1.199 N26 6A6 25 6A6 H1 H1 H 0 1 N N N -4.796 -14.188 6.345 4.415 -2.113 -2.121 H1 6A6 26 6A6 H2 H2 H 0 1 N N N -5.005 -14.171 8.798 3.512 0.175 -2.234 H2 6A6 27 6A6 H3 H3 H 0 1 N N N -1.689 -11.481 9.028 2.339 -0.083 1.859 H3 6A6 28 6A6 H4 H4 H 0 1 N N N -1.470 -11.518 6.584 3.241 -2.371 1.975 H4 6A6 29 6A6 H5 H5 H 0 1 N N N -4.010 -11.894 10.900 2.674 2.074 -1.172 H5 6A6 30 6A6 H6 H6 H 0 1 N N N -0.932 -13.578 12.854 2.359 4.281 0.039 H6 6A6 31 6A6 H7 H7 H 0 1 N N N -2.701 -13.480 13.149 2.442 4.330 1.816 H7 6A6 32 6A6 H8 H8 H 0 1 N N N -2.021 -15.820 12.720 0.324 3.028 1.939 H8 6A6 33 6A6 H9 H9 H 0 1 N N N -1.297 -15.334 11.149 0.103 4.557 1.053 H9 6A6 34 6A6 H10 H10 H 0 1 N N N -5.985 -12.245 9.852 -1.416 -1.576 0.589 H10 6A6 35 6A6 H11 H11 H 0 1 N N N -8.030 -10.721 14.089 -3.873 2.197 -1.481 H11 6A6 36 6A6 H12 H12 H 0 1 N N N -1.305 -12.939 10.493 2.497 1.842 1.869 H12 6A6 37 6A6 H13 H13 H 0 1 N N N -1.906 -11.690 11.636 3.857 2.507 0.932 H13 6A6 38 6A6 H14 H14 H 0 1 N N N -4.042 -16.034 11.726 -0.965 2.583 -0.095 H14 6A6 39 6A6 H15 H15 H 0 1 N N N -3.315 -15.563 10.153 0.275 3.386 -1.093 H15 6A6 40 6A6 H16 H16 H 0 1 N N N -6.729 -12.794 14.042 -1.440 2.229 -1.392 H16 6A6 41 6A6 H17 H17 H 0 1 N N N -8.875 -8.531 12.320 -6.106 0.565 -0.713 H17 6A6 42 6A6 H18 H18 H 0 1 N N N -7.344 -9.052 7.927 -4.877 -3.503 1.465 H18 6A6 43 6A6 H19 H19 H 0 1 N N N -6.019 -9.877 8.406 -3.222 -3.224 1.382 H19 6A6 44 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 6A6 F1 C2 SING N N 1 6A6 C2 C3 DOUB Y N 2 6A6 C2 C7 SING Y N 3 6A6 C3 C4 SING Y N 4 6A6 C7 C6 DOUB Y N 5 6A6 C4 C5 DOUB Y N 6 6A6 N26 C25 SING N N 7 6A6 C6 C5 SING Y N 8 6A6 C5 C8 SING N N 9 6A6 C25 N24 DOUB Y N 10 6A6 C25 C19 SING Y N 11 6A6 N24 N23 SING Y N 12 6A6 C8 N14 SING N N 13 6A6 C8 C10 SING N N 14 6A6 C18 C19 DOUB Y N 15 6A6 C18 C17 SING Y N 16 6A6 C19 C20 SING Y N 17 6A6 C13 N14 SING N N 18 6A6 C13 C12 SING N N 19 6A6 N14 C15 SING N N 20 6A6 C10 C11 SING N N 21 6A6 N23 C20 SING Y N 22 6A6 C15 C17 SING N N 23 6A6 C15 O16 DOUB N N 24 6A6 C12 C11 SING N N 25 6A6 C17 C22 DOUB Y N 26 6A6 C20 C21 DOUB Y N 27 6A6 C22 C21 SING Y N 28 6A6 C3 H1 SING N N 29 6A6 C4 H2 SING N N 30 6A6 C6 H3 SING N N 31 6A6 C7 H4 SING N N 32 6A6 C8 H5 SING N N 33 6A6 C11 H6 SING N N 34 6A6 C11 H7 SING N N 35 6A6 C12 H8 SING N N 36 6A6 C12 H9 SING N N 37 6A6 C18 H10 SING N N 38 6A6 C21 H11 SING N N 39 6A6 C10 H12 SING N N 40 6A6 C10 H13 SING N N 41 6A6 C13 H14 SING N N 42 6A6 C13 H15 SING N N 43 6A6 C22 H16 SING N N 44 6A6 N23 H17 SING N N 45 6A6 N26 H18 SING N N 46 6A6 N26 H19 SING N N 47 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 6A6 SMILES ACDLabs 12.01 "c4(ccc(C3N(C(c1ccc2c(c1)c(nn2)N)=O)CCCC3)cc4)F" 6A6 InChI InChI 1.03 "InChI=1S/C19H19FN4O/c20-14-7-4-12(5-8-14)17-3-1-2-10-24(17)19(25)13-6-9-16-15(11-13)18(21)23-22-16/h4-9,11,17H,1-3,10H2,(H3,21,22,23)/t17-/m0/s1" 6A6 InChIKey InChI 1.03 VXYMGUGNDZARSZ-KRWDZBQOSA-N 6A6 SMILES_CANONICAL CACTVS 3.385 "Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[C@H]3c4ccc(F)cc4" 6A6 SMILES CACTVS 3.385 "Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[CH]3c4ccc(F)cc4" 6A6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1[C@@H]2CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F" 6A6 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C2CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6A6 "SYSTEMATIC NAME" ACDLabs 12.01 "(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone" 6A6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3-azanyl-1~{H}-indazol-5-yl)-[(2~{S})-2-(4-fluorophenyl)piperidin-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6A6 "Create component" 2016-02-25 EBI 6A6 "Initial release" 2016-12-21 RCSB #