data_3W7 # _chem_comp.id 3W7 _chem_comp.name "1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-24 _chem_comp.pdbx_modified_date 2014-12-05 _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 391.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3W7 _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 4WZ8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 3W7 C1 C1 C 0 1 Y N N 7.053 -11.400 -15.671 -4.508 0.875 -0.987 C1 3W7 1 3W7 C2 C2 C 0 1 Y N N 5.700 -11.461 -15.412 -5.275 -0.185 -1.327 C2 3W7 2 3W7 C3 C3 C 0 1 Y N N 7.046 -8.970 -15.867 -3.277 -0.408 0.674 C3 3W7 3 3W7 C4 C4 C 0 1 Y N N 4.647 -8.068 -15.510 -4.107 -2.842 0.830 C4 3W7 4 3W7 C5 C5 C 0 1 Y N N 10.302 -6.780 -22.256 4.379 0.440 -1.957 C5 3W7 5 3W7 C6 C6 C 0 1 Y N N 5.687 -9.025 -15.617 -4.056 -1.537 0.366 C6 3W7 6 3W7 C7 C7 C 0 1 Y N N 7.691 -10.196 -15.898 -3.511 0.779 0.006 C7 3W7 7 3W7 C8 C8 C 0 1 Y N N 10.545 -8.079 -21.762 3.442 0.897 -1.051 C8 3W7 8 3W7 C9 C9 C 0 1 Y N N 5.064 -10.239 -15.400 -5.090 -1.427 -0.676 C9 3W7 9 3W7 C10 C10 C 0 1 Y N N 10.168 -8.928 -22.774 3.443 -0.037 -0.015 C10 3W7 10 3W7 C11 C11 C 0 1 N N N 10.234 -10.359 -22.674 2.564 0.117 1.149 C11 3W7 11 3W7 C12 C12 C 0 1 N N N 9.141 -10.260 -16.155 -2.702 1.968 0.337 C12 3W7 12 3W7 C13 C13 C 0 1 N N N 11.059 -8.531 -20.456 2.559 2.111 -1.072 C13 3W7 13 3W7 C14 C14 C 0 1 N N N 10.805 -10.861 -21.364 1.885 1.473 1.270 C14 3W7 14 3W7 C15 C15 C 0 1 N N N 11.334 -10.526 -18.991 0.590 3.199 0.012 C15 3W7 15 3W7 C16 C16 C 0 1 N N N 9.056 -10.005 -19.817 0.472 0.799 -0.676 C16 3W7 16 3W7 C17 C17 C 0 1 N N N 11.035 -9.831 -17.661 -0.575 2.993 0.984 C17 3W7 17 3W7 C18 C18 C 0 1 N N N 8.724 -9.396 -18.467 -0.696 0.566 0.288 C18 3W7 18 3W7 C19 C19 C 0 1 N N N 10.551 -9.954 -20.157 1.381 1.895 -0.115 C19 3W7 19 3W7 C20 C20 C 0 1 N N N 9.981 -7.973 -26.264 4.374 -3.426 -0.346 C20 3W7 20 3W7 C21 C21 C 0 1 N N N 7.730 -8.214 -25.214 6.164 -2.134 0.824 C21 3W7 21 3W7 C22 C22 C 0 1 N N N 9.202 -8.538 -25.090 4.679 -2.161 0.459 C22 3W7 22 3W7 N23 N1 N 0 1 Y N N 3.467 -8.631 -15.241 -5.055 -3.486 0.139 N23 3W7 23 3W7 N24 N2 N 0 1 Y N N 9.807 -6.801 -23.500 4.880 -0.680 -1.483 N24 3W7 24 3W7 N25 N3 N 0 1 Y N N 3.747 -9.940 -15.178 -5.657 -2.614 -0.775 N25 3W7 25 3W7 N26 N4 N 0 1 Y N N 9.723 -8.116 -23.791 4.352 -0.980 -0.344 N26 3W7 26 3W7 N27 N5 N 0 1 N N N 9.607 -9.830 -17.396 -1.374 1.847 0.529 N27 3W7 27 3W7 O28 O1 O 0 1 N N N 9.852 -11.142 -23.536 2.391 -0.772 1.956 O28 3W7 28 3W7 O29 O2 O 0 1 N N N 9.833 -10.690 -15.246 -3.234 3.057 0.436 O29 3W7 29 3W7 H1 H1 H 0 1 N N N 7.627 -12.314 -15.697 -4.660 1.817 -1.492 H1 3W7 30 3W7 H2 H2 H 0 1 N N N 5.181 -12.391 -15.233 -6.028 -0.084 -2.094 H2 3W7 31 3W7 H3 H3 H 0 1 N N N 7.567 -8.038 -16.027 -2.513 -0.464 1.436 H3 3W7 32 3W7 H4 H4 H 0 1 N N N 4.793 -7.005 -15.632 -3.482 -3.267 1.601 H4 3W7 33 3W7 H5 H5 H 0 1 N N N 10.493 -5.876 -21.697 4.649 0.914 -2.890 H5 3W7 34 3W7 H6 H6 H 0 1 N N N 12.159 -8.533 -20.478 3.131 2.983 -0.755 H6 3W7 35 3W7 H7 H7 H 0 1 N N N 10.709 -7.846 -19.669 2.182 2.270 -2.083 H7 3W7 36 3W7 H8 H8 H 0 1 N N N 10.359 -11.844 -21.152 1.043 1.400 1.959 H8 3W7 37 3W7 H9 H9 H 0 1 N N N 11.893 -10.970 -21.486 2.599 2.209 1.639 H9 3W7 38 3W7 H10 H10 H 0 1 N N N 11.083 -11.592 -18.892 0.202 3.485 -0.966 H10 3W7 39 3W7 H11 H11 H 0 1 N N N 12.408 -10.421 -19.206 1.244 3.986 0.389 H11 3W7 40 3W7 H12 H12 H 0 1 N N N 8.503 -9.455 -20.593 1.040 -0.124 -0.789 H12 3W7 41 3W7 H13 H13 H 0 1 N N N 8.735 -11.057 -19.813 0.085 1.109 -1.647 H13 3W7 42 3W7 H14 H14 H 0 1 N N N 11.553 -10.364 -16.850 -0.187 2.795 1.983 H14 3W7 43 3W7 H15 H15 H 0 1 N N N 11.395 -8.793 -17.706 -1.198 3.888 1.002 H15 3W7 44 3W7 H16 H16 H 0 1 N N N 8.795 -8.302 -18.553 -1.398 -0.142 -0.153 H16 3W7 45 3W7 H17 H17 H 0 1 N N N 7.694 -9.677 -18.203 -0.318 0.170 1.230 H17 3W7 46 3W7 H18 H18 H 0 1 N N N 11.047 -8.221 -26.151 4.617 -4.304 0.251 H18 3W7 47 3W7 H19 H19 H 0 1 N N N 9.600 -8.408 -27.200 3.316 -3.445 -0.607 H19 3W7 48 3W7 H20 H20 H 0 1 N N N 9.860 -6.880 -26.292 4.972 -3.429 -1.258 H20 3W7 49 3W7 H21 H21 H 0 1 N N N 7.188 -8.633 -24.353 6.762 -2.138 -0.087 H21 3W7 50 3W7 H22 H22 H 0 1 N N N 7.596 -7.122 -25.236 6.381 -1.233 1.398 H22 3W7 51 3W7 H23 H23 H 0 1 N N N 7.336 -8.651 -26.143 6.407 -3.013 1.422 H23 3W7 52 3W7 H24 H24 H 0 1 N N N 9.294 -9.633 -25.144 4.081 -2.158 1.370 H24 3W7 53 3W7 H25 H25 H 0 1 N N N 2.582 -8.182 -15.116 -5.298 -4.417 0.263 H25 3W7 54 # 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 3W7 C20 C22 SING N N 1 3W7 C21 C22 SING N N 2 3W7 C22 N26 SING N N 3 3W7 N26 N24 SING Y N 4 3W7 N26 C10 SING Y N 5 3W7 O28 C11 DOUB N N 6 3W7 N24 C5 DOUB Y N 7 3W7 C10 C11 SING N N 8 3W7 C10 C8 DOUB Y N 9 3W7 C11 C14 SING N N 10 3W7 C5 C8 SING Y N 11 3W7 C8 C13 SING N N 12 3W7 C14 C19 SING N N 13 3W7 C13 C19 SING N N 14 3W7 C19 C16 SING N N 15 3W7 C19 C15 SING N N 16 3W7 C16 C18 SING N N 17 3W7 C15 C17 SING N N 18 3W7 C18 N27 SING N N 19 3W7 C17 N27 SING N N 20 3W7 N27 C12 SING N N 21 3W7 C12 C7 SING N N 22 3W7 C12 O29 DOUB N N 23 3W7 C7 C3 DOUB Y N 24 3W7 C7 C1 SING Y N 25 3W7 C3 C6 SING Y N 26 3W7 C1 C2 DOUB Y N 27 3W7 C6 C4 DOUB Y N 28 3W7 C6 C9 SING Y N 29 3W7 C4 N23 SING Y N 30 3W7 C2 C9 SING Y N 31 3W7 C9 N25 DOUB Y N 32 3W7 N23 N25 SING Y N 33 3W7 C1 H1 SING N N 34 3W7 C2 H2 SING N N 35 3W7 C3 H3 SING N N 36 3W7 C4 H4 SING N N 37 3W7 C5 H5 SING N N 38 3W7 C13 H6 SING N N 39 3W7 C13 H7 SING N N 40 3W7 C14 H8 SING N N 41 3W7 C14 H9 SING N N 42 3W7 C15 H10 SING N N 43 3W7 C15 H11 SING N N 44 3W7 C16 H12 SING N N 45 3W7 C16 H13 SING N N 46 3W7 C17 H14 SING N N 47 3W7 C17 H15 SING N N 48 3W7 C18 H16 SING N N 49 3W7 C18 H17 SING N N 50 3W7 C20 H18 SING N N 51 3W7 C20 H19 SING N N 52 3W7 C20 H20 SING N N 53 3W7 C21 H21 SING N N 54 3W7 C21 H22 SING N N 55 3W7 C21 H23 SING N N 56 3W7 C22 H24 SING N N 57 3W7 N23 H25 SING N N 58 # 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 3W7 SMILES ACDLabs 12.01 "O=C2c1c(cnn1C(C)C)CC5(C2)CCN(C(=O)c3cc4cnnc4cc3)CC5" 3W7 InChI InChI 1.03 "InChI=1S/C22H25N5O2/c1-14(2)27-20-17(13-24-27)10-22(11-19(20)28)5-7-26(8-6-22)21(29)15-3-4-18-16(9-15)12-23-25-18/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,23,25)" 3W7 InChIKey InChI 1.03 BJMKYJZZEBEMKH-UHFFFAOYSA-N 3W7 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c12" 3W7 SMILES CACTVS 3.385 "CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c12" 3W7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)n1c2c(cn1)CC3(CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5)CC2=O" 3W7 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)n1c2c(cn1)CC3(CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5)CC2=O" # 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 3W7 "SYSTEMATIC NAME" ACDLabs 12.01 "1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one" 3W7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1'-(2H-indazol-5-ylcarbonyl)-1-propan-2-yl-spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3W7 "Create component" 2014-11-24 RCSB 3W7 "Initial release" 2014-12-10 RCSB #