data_GFZ # _chem_comp.id GFZ _chem_comp.name "4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{H}-chromene-2,4'-piperidine]-6-yl)-~{N}-phenyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-17 _chem_comp.pdbx_modified_date 2018-12-21 _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 454.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GFZ _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 6HNX _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 GFZ C4 C1 C 0 1 N N N 2.860 23.969 3.977 7.073 0.185 -0.630 C4 GFZ 1 GFZ C14 C2 C 0 1 Y N N 8.195 26.302 5.285 0.879 1.185 -1.328 C14 GFZ 2 GFZ C5 C3 C 0 1 N N N 3.160 25.394 3.550 6.412 -1.182 -0.825 C5 GFZ 3 GFZ C6 C4 C 0 1 N N N 3.312 26.334 4.766 4.951 -1.106 -0.378 C6 GFZ 4 GFZ C11 C5 C 0 1 Y N N 5.909 27.312 4.078 2.156 -1.137 -0.507 C11 GFZ 5 GFZ C7 C6 C 0 1 N N N 2.056 26.202 5.672 4.891 -0.652 1.082 C7 GFZ 6 GFZ C8 C7 C 0 1 N N N 1.700 24.726 5.932 5.595 0.700 1.221 C8 GFZ 7 GFZ C9 C8 C 0 1 N N N 3.343 27.754 4.278 4.308 -2.494 -0.503 C9 GFZ 8 GFZ C10 C9 C 0 1 N N N 4.658 27.911 3.527 2.859 -2.356 -0.071 C10 GFZ 9 GFZ C12 C10 C 0 1 Y N N 7.169 27.604 3.586 0.773 -1.028 -0.372 C12 GFZ 10 GFZ C13 C11 C 0 1 Y N N 8.329 27.120 4.172 0.134 0.136 -0.784 C13 GFZ 11 GFZ N1 N1 N 0 1 N N N 1.558 23.922 4.703 6.992 0.572 0.784 N1 GFZ 12 GFZ N2 N2 N 0 1 N N N 14.489 28.644 2.423 -6.269 -0.381 0.276 N2 GFZ 13 GFZ C3 C12 C 0 1 N N N 2.177 21.574 5.294 7.630 2.182 2.515 C3 GFZ 14 GFZ C1 C13 C 0 1 N N N 0.045 22.459 6.120 9.208 1.607 0.665 C1 GFZ 15 GFZ C2 C14 C 0 1 N N N 1.073 22.535 4.982 7.738 1.812 1.034 C2 GFZ 16 GFZ O1 O1 O 0 1 N N N 4.681 28.733 2.604 2.310 -3.205 0.599 O1 GFZ 17 GFZ C15 C15 C 0 1 Y N N 6.930 25.966 5.759 2.246 1.077 -1.463 C15 GFZ 18 GFZ C16 C16 C 0 1 Y N N 5.783 26.456 5.147 2.901 -0.079 -1.058 C16 GFZ 19 GFZ O2 O2 O 0 1 N N N 4.514 26.160 5.611 4.243 -0.179 -1.199 O2 GFZ 20 GFZ C17 C17 C 0 1 Y N N 9.667 27.441 3.639 -1.337 0.264 -0.646 C17 GFZ 21 GFZ C18 C18 C 0 1 Y N N 10.731 27.930 4.401 -1.977 1.433 -1.060 C18 GFZ 22 GFZ C19 C19 C 0 1 Y N N 11.971 28.159 3.801 -3.342 1.553 -0.932 C19 GFZ 23 GFZ C20 C20 C 0 1 Y N N 12.158 27.882 2.445 -4.087 0.504 -0.387 C20 GFZ 24 GFZ C21 C21 C 0 1 Y N N 11.103 27.423 1.721 -3.445 -0.666 0.027 C21 GFZ 25 GFZ C22 C22 C 0 1 Y N N 9.892 27.191 2.299 -2.080 -0.786 -0.107 C22 GFZ 26 GFZ C23 C23 C 0 1 N N N 13.424 28.205 1.726 -5.551 0.631 -0.249 C23 GFZ 27 GFZ O3 O3 O 0 1 N N N 13.493 28.133 0.476 -6.109 1.650 -0.609 O3 GFZ 28 GFZ C24 C24 C 0 1 Y N N 15.626 29.295 1.956 -7.641 -0.224 0.497 C24 GFZ 29 GFZ C25 C25 C 0 1 Y N N 16.578 29.588 2.894 -8.406 0.533 -0.382 C25 GFZ 30 GFZ C26 C26 C 0 1 Y N N 17.740 30.283 2.563 -9.760 0.686 -0.161 C26 GFZ 31 GFZ C27 C27 C 0 1 Y N N 17.992 30.690 1.266 -10.356 0.086 0.934 C27 GFZ 32 GFZ C28 C28 C 0 1 Y N N 17.030 30.430 0.323 -9.598 -0.668 1.811 C28 GFZ 33 GFZ C29 C29 C 0 1 Y N N 15.854 29.762 0.636 -8.244 -0.829 1.592 C29 GFZ 34 GFZ H1 H1 H 0 1 N N N 2.805 23.325 3.087 8.119 0.129 -0.932 H1 GFZ 35 GFZ H2 H2 H 0 1 N N N 3.661 23.610 4.640 6.558 0.928 -1.240 H2 GFZ 36 GFZ H3 H3 H 0 1 N N N 9.075 25.925 5.785 0.380 2.088 -1.646 H3 GFZ 37 GFZ H4 H4 H 0 1 N N N 4.096 25.404 2.973 6.457 -1.460 -1.878 H4 GFZ 38 GFZ H5 H5 H 0 1 N N N 2.336 25.758 2.919 6.937 -1.928 -0.229 H5 GFZ 39 GFZ H6 H6 H 0 1 N N N 2.256 26.696 6.634 3.850 -0.553 1.390 H6 GFZ 40 GFZ H7 H7 H 0 1 N N N 1.205 26.693 5.177 5.389 -1.388 1.713 H7 GFZ 41 GFZ H8 H8 H 0 1 N N N 0.748 24.691 6.481 5.088 1.439 0.601 H8 GFZ 42 GFZ H9 H9 H 0 1 N N N 2.495 24.281 6.548 5.569 1.018 2.263 H9 GFZ 43 GFZ H10 H10 H 0 1 N N N 3.303 28.451 5.128 4.357 -2.834 -1.538 H10 GFZ 44 GFZ H11 H11 H 0 1 N N N 2.494 27.946 3.606 4.825 -3.203 0.144 H11 GFZ 45 GFZ H12 H12 H 0 1 N N N 7.252 28.233 2.712 0.202 -1.843 0.050 H12 GFZ 46 GFZ H14 H14 H 0 1 N N N 14.458 28.480 3.409 -5.835 -1.218 0.501 H14 GFZ 47 GFZ H15 H15 H 0 1 N N N 1.753 20.578 5.488 6.582 2.329 2.778 H15 GFZ 48 GFZ H16 H16 H 0 1 N N N 2.867 21.518 4.439 8.048 1.378 3.122 H16 GFZ 49 GFZ H17 H17 H 0 1 N N N 2.723 21.920 6.184 8.183 3.103 2.701 H17 GFZ 50 GFZ H18 H18 H 0 1 N N N -0.264 21.413 6.267 9.285 1.343 -0.389 H18 GFZ 51 GFZ H19 H19 H 0 1 N N N 0.496 22.842 7.048 9.761 2.527 0.851 H19 GFZ 52 GFZ H20 H20 H 0 1 N N N -0.834 23.068 5.861 9.626 0.803 1.272 H20 GFZ 53 GFZ H21 H21 H 0 1 N N N 0.571 22.174 4.073 7.320 2.616 0.428 H21 GFZ 54 GFZ H22 H22 H 0 1 N N N 6.839 25.315 6.616 2.811 1.895 -1.886 H22 GFZ 55 GFZ H23 H23 H 0 1 N N N 10.595 28.131 5.453 -1.401 2.244 -1.480 H23 GFZ 56 GFZ H24 H24 H 0 1 N N N 12.788 28.552 4.388 -3.837 2.458 -1.252 H24 GFZ 57 GFZ H25 H25 H 0 1 N N N 11.228 27.238 0.664 -4.020 -1.480 0.444 H25 GFZ 58 GFZ H26 H26 H 0 1 N N N 9.087 26.801 1.694 -1.584 -1.691 0.213 H26 GFZ 59 GFZ H27 H27 H 0 1 N N N 16.425 29.273 3.916 -7.941 1.001 -1.237 H27 GFZ 60 GFZ H28 H28 H 0 1 N N N 18.459 30.508 3.337 -10.355 1.274 -0.844 H28 GFZ 61 GFZ H29 H29 H 0 1 N N N 18.911 31.193 1.005 -11.415 0.208 1.105 H29 GFZ 62 GFZ H30 H30 H 0 1 N N N 17.193 30.755 -0.694 -10.067 -1.138 2.662 H30 GFZ 63 GFZ H31 H31 H 0 1 N N N 15.109 29.597 -0.129 -7.652 -1.419 2.278 H31 GFZ 64 # 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 GFZ C28 C29 DOUB Y N 1 GFZ C28 C27 SING Y N 2 GFZ O3 C23 DOUB N N 3 GFZ C29 C24 SING Y N 4 GFZ C27 C26 DOUB Y N 5 GFZ C21 C22 DOUB Y N 6 GFZ C21 C20 SING Y N 7 GFZ C23 N2 SING N N 8 GFZ C23 C20 SING N N 9 GFZ C24 N2 SING N N 10 GFZ C24 C25 DOUB Y N 11 GFZ C22 C17 SING Y N 12 GFZ C20 C19 DOUB Y N 13 GFZ C26 C25 SING Y N 14 GFZ O1 C10 DOUB N N 15 GFZ C10 C11 SING N N 16 GFZ C10 C9 SING N N 17 GFZ C5 C4 SING N N 18 GFZ C5 C6 SING N N 19 GFZ C12 C11 DOUB Y N 20 GFZ C12 C13 SING Y N 21 GFZ C17 C13 SING N N 22 GFZ C17 C18 DOUB Y N 23 GFZ C19 C18 SING Y N 24 GFZ C4 N1 SING N N 25 GFZ C11 C16 SING Y N 26 GFZ C13 C14 DOUB Y N 27 GFZ C9 C6 SING N N 28 GFZ N1 C2 SING N N 29 GFZ N1 C8 SING N N 30 GFZ C6 O2 SING N N 31 GFZ C6 C7 SING N N 32 GFZ C2 C3 SING N N 33 GFZ C2 C1 SING N N 34 GFZ C16 O2 SING N N 35 GFZ C16 C15 DOUB Y N 36 GFZ C14 C15 SING Y N 37 GFZ C7 C8 SING N N 38 GFZ C4 H1 SING N N 39 GFZ C4 H2 SING N N 40 GFZ C14 H3 SING N N 41 GFZ C5 H4 SING N N 42 GFZ C5 H5 SING N N 43 GFZ C7 H6 SING N N 44 GFZ C7 H7 SING N N 45 GFZ C8 H8 SING N N 46 GFZ C8 H9 SING N N 47 GFZ C9 H10 SING N N 48 GFZ C9 H11 SING N N 49 GFZ C12 H12 SING N N 50 GFZ N2 H14 SING N N 51 GFZ C3 H15 SING N N 52 GFZ C3 H16 SING N N 53 GFZ C3 H17 SING N N 54 GFZ C1 H18 SING N N 55 GFZ C1 H19 SING N N 56 GFZ C1 H20 SING N N 57 GFZ C2 H21 SING N N 58 GFZ C15 H22 SING N N 59 GFZ C18 H23 SING N N 60 GFZ C19 H24 SING N N 61 GFZ C21 H25 SING N N 62 GFZ C22 H26 SING N N 63 GFZ C25 H27 SING N N 64 GFZ C26 H28 SING N N 65 GFZ C27 H29 SING N N 66 GFZ C28 H30 SING N N 67 GFZ C29 H31 SING N N 68 # 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 GFZ InChI InChI 1.03 "InChI=1S/C29H30N2O3/c1-20(2)31-16-14-29(15-17-31)19-26(32)25-18-23(12-13-27(25)34-29)21-8-10-22(11-9-21)28(33)30-24-6-4-3-5-7-24/h3-13,18,20H,14-17,19H2,1-2H3,(H,30,33)" GFZ InChIKey InChI 1.03 XQDWUPXCNFCIBY-UHFFFAOYSA-N GFZ SMILES_CANONICAL CACTVS 3.385 "CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)Nc5ccccc5" GFZ SMILES CACTVS 3.385 "CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)Nc5ccccc5" GFZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)Nc5ccccc5" GFZ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)Nc5ccccc5" # 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 GFZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{H}-chromene-2,4'-piperidine]-6-yl)-~{N}-phenyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GFZ "Create component" 2018-09-17 RCSB GFZ "Initial release" 2018-12-26 RCSB #