data_4K7 # _chem_comp.id 4K7 _chem_comp.name "(5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-26 _chem_comp.pdbx_modified_date 2015-11-06 _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 446.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4K7 _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 4YZ9 _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 4K7 C1 C1 C 0 1 Y N N -70.380 18.774 -17.261 -7.175 -2.239 1.275 C1 4K7 1 4K7 C2 C2 C 0 1 Y N N -72.182 17.492 -18.140 -8.446 -0.759 -0.113 C2 4K7 2 4K7 C3 C3 C 0 1 Y N N -71.033 19.928 -17.624 -6.044 -1.970 0.527 C3 4K7 3 4K7 C4 C4 C 0 1 Y N N -72.836 18.652 -18.499 -7.313 -0.484 -0.857 C4 4K7 4 4K7 C5 C5 C 0 1 Y N N -67.204 22.788 -14.597 3.895 -1.947 -0.287 C5 4K7 5 4K7 C6 C6 C 0 1 Y N N -66.874 21.461 -14.623 5.174 -2.291 -0.686 C6 4K7 6 4K7 C7 C7 C 0 1 Y N N -67.745 22.721 -16.910 4.775 -0.082 0.931 C7 4K7 7 4K7 C8 C8 C 0 1 Y N N -70.953 17.554 -17.520 -8.377 -1.636 0.953 C8 4K7 8 4K7 C9 C9 C 0 1 Y N N -72.265 19.882 -18.242 -6.113 -1.092 -0.538 C9 4K7 9 4K7 C10 C10 C 0 1 Y N N -67.641 23.423 -15.731 3.696 -0.841 0.519 C10 4K7 10 4K7 C11 C11 C 0 1 Y N N -66.983 20.766 -15.795 6.254 -1.532 -0.275 C11 4K7 11 4K7 C12 C12 C 0 1 Y N N -67.414 21.386 -16.932 6.055 -0.428 0.537 C12 4K7 12 4K7 C13 C13 C 0 1 N N N -73.463 22.214 -16.426 -3.034 0.800 -1.324 C13 4K7 13 4K7 C14 C14 C 0 1 N N N -72.914 24.094 -13.321 -1.789 2.376 1.578 C14 4K7 14 4K7 C15 C15 C 0 1 N N N -72.279 25.352 -13.884 -0.475 2.966 1.059 C15 4K7 15 4K7 C16 C16 C 0 1 N N N -71.309 26.531 -15.787 1.350 2.726 -0.651 C16 4K7 16 4K7 C17 C17 C 0 1 N N N -73.812 23.378 -14.296 -2.849 2.452 0.474 C17 4K7 17 4K7 C18 C18 C 0 1 N N N -72.753 24.593 -16.171 -1.031 2.210 -1.267 C18 4K7 18 4K7 C19 C19 C 0 1 N N N -69.800 26.570 -15.820 2.386 1.781 0.010 C19 4K7 19 4K7 C20 C20 C 0 1 N N N -70.447 24.326 -15.250 0.290 0.712 0.257 C20 4K7 20 4K7 C21 C21 C 0 1 N N R -71.708 25.179 -15.265 0.005 2.166 -0.147 C21 4K7 21 4K7 C22 C22 C 0 1 N N N -70.222 16.327 -17.116 -9.611 -1.935 1.764 C22 4K7 22 4K7 C23 C23 C 0 1 N N N -72.951 21.166 -18.614 -4.878 -0.793 -1.349 C23 4K7 23 4K7 C24 C24 C 0 1 N N N -68.002 24.872 -15.643 2.302 -0.464 0.948 C24 4K7 24 4K7 N25 N1 N 0 1 N N N -73.277 23.350 -15.634 -2.332 1.784 -0.728 N25 4K7 25 4K7 N26 N2 N 0 1 N N N -72.773 22.214 -17.620 -4.174 0.350 -0.762 N26 4K7 26 4K7 N27 N3 N 0 1 N N N -69.434 25.143 -15.958 1.718 0.455 -0.038 N27 4K7 27 4K7 O28 O1 O 0 1 N N N -74.185 21.274 -16.111 -2.639 0.318 -2.368 O28 4K7 28 4K7 CL1 CL1 CL 0 0 N N N -66.585 19.102 -15.831 7.859 -1.964 -0.776 CL29 4K7 29 4K7 CL2 CL2 CL 0 0 N N N -67.546 20.459 -18.366 7.411 0.526 1.054 CL30 4K7 30 4K7 H1 H1 H 0 1 N N N -69.418 18.827 -16.773 -7.121 -2.925 2.108 H1 4K7 31 4K7 H2 H2 H 0 1 N N N -72.634 16.533 -18.345 -9.384 -0.287 -0.365 H2 4K7 32 4K7 H3 H3 H 0 1 N N N -70.574 20.885 -17.422 -5.107 -2.444 0.776 H3 4K7 33 4K7 H4 H4 H 0 1 N N N -73.800 18.598 -18.984 -7.367 0.202 -1.689 H4 4K7 34 4K7 H5 H5 H 0 1 N N N -67.120 23.342 -13.674 3.052 -2.539 -0.609 H5 4K7 35 4K7 H6 H6 H 0 1 N N N -66.531 20.967 -13.726 5.328 -3.152 -1.319 H6 4K7 36 4K7 H7 H7 H 0 1 N N N -68.083 23.214 -17.810 4.619 0.782 1.561 H7 4K7 37 4K7 H8 H8 H 0 1 N N N -73.510 24.371 -12.439 -1.634 1.336 1.862 H8 4K7 38 4K7 H9 H9 H 0 1 N N N -72.111 23.405 -13.019 -2.125 2.944 2.445 H9 4K7 39 4K7 H10 H10 H 0 1 N N N -71.467 25.662 -13.210 -0.633 4.004 0.766 H10 4K7 40 4K7 H11 H11 H 0 1 N N N -73.045 26.140 -13.922 0.278 2.922 1.846 H11 4K7 41 4K7 H12 H12 H 0 1 N N N -71.692 27.319 -15.122 1.492 3.753 -0.312 H12 4K7 42 4K7 H13 H13 H 0 1 N N N -71.712 26.678 -16.800 1.409 2.668 -1.738 H13 4K7 43 4K7 H14 H14 H 0 1 N N N -74.785 23.890 -14.318 -3.759 1.953 0.807 H14 4K7 44 4K7 H15 H15 H 0 1 N N N -73.950 22.343 -13.951 -3.067 3.496 0.249 H15 4K7 45 4K7 H16 H16 H 0 1 N N N -72.305 24.397 -17.156 -1.110 3.227 -1.651 H16 4K7 46 4K7 H17 H17 H 0 1 N N N -73.578 25.313 -16.280 -0.730 1.537 -2.070 H17 4K7 47 4K7 H18 H18 H 0 1 N N N -69.395 26.994 -14.889 3.313 1.766 -0.564 H18 4K7 48 4K7 H19 H19 H 0 1 N N N -69.438 27.156 -16.678 2.578 2.082 1.040 H19 4K7 49 4K7 H20 H20 H 0 1 N N N -70.615 23.375 -15.776 0.099 0.577 1.322 H20 4K7 50 4K7 H21 H21 H 0 1 N N N -70.128 24.122 -14.217 -0.338 0.035 -0.322 H21 4K7 51 4K7 H22 H22 H 0 1 N N N -69.572 15.998 -17.941 -10.132 -2.789 1.331 H22 4K7 52 4K7 H23 H23 H 0 1 N N N -69.608 16.541 -16.229 -9.325 -2.167 2.790 H23 4K7 53 4K7 H24 H24 H 0 1 N N N -70.944 15.532 -16.879 -10.269 -1.066 1.758 H24 4K7 54 4K7 H25 H25 H 0 1 N N N -72.541 21.518 -19.572 -4.223 -1.663 -1.347 H25 4K7 55 4K7 H26 H26 H 0 1 N N N -74.027 20.969 -18.727 -5.165 -0.556 -2.374 H26 4K7 56 4K7 H27 H27 H 0 1 N N N -67.376 25.432 -16.354 1.687 -1.362 1.017 H27 4K7 57 4K7 H28 H28 H 0 1 N N N -67.797 25.221 -14.620 2.341 0.024 1.922 H28 4K7 58 4K7 H29 H29 H 0 1 N N N -72.131 22.957 -17.809 -4.528 0.783 0.030 H29 4K7 59 # 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 4K7 C23 C9 SING N N 1 4K7 C23 N26 SING N N 2 4K7 C4 C9 DOUB Y N 3 4K7 C4 C2 SING Y N 4 4K7 CL2 C12 SING N N 5 4K7 C9 C3 SING Y N 6 4K7 C2 C8 DOUB Y N 7 4K7 C3 C1 DOUB Y N 8 4K7 N26 C13 SING N N 9 4K7 C8 C1 SING Y N 10 4K7 C8 C22 SING N N 11 4K7 C12 C7 DOUB Y N 12 4K7 C12 C11 SING Y N 13 4K7 C7 C10 SING Y N 14 4K7 C13 O28 DOUB N N 15 4K7 C13 N25 SING N N 16 4K7 C18 N25 SING N N 17 4K7 C18 C21 SING N N 18 4K7 N27 C19 SING N N 19 4K7 N27 C24 SING N N 20 4K7 N27 C20 SING N N 21 4K7 CL1 C11 SING N N 22 4K7 C19 C16 SING N N 23 4K7 C11 C6 DOUB Y N 24 4K7 C16 C21 SING N N 25 4K7 C10 C24 SING N N 26 4K7 C10 C5 DOUB Y N 27 4K7 N25 C17 SING N N 28 4K7 C21 C20 SING N N 29 4K7 C21 C15 SING N N 30 4K7 C6 C5 SING Y N 31 4K7 C17 C14 SING N N 32 4K7 C15 C14 SING N N 33 4K7 C1 H1 SING N N 34 4K7 C2 H2 SING N N 35 4K7 C3 H3 SING N N 36 4K7 C4 H4 SING N N 37 4K7 C5 H5 SING N N 38 4K7 C6 H6 SING N N 39 4K7 C7 H7 SING N N 40 4K7 C14 H8 SING N N 41 4K7 C14 H9 SING N N 42 4K7 C15 H10 SING N N 43 4K7 C15 H11 SING N N 44 4K7 C16 H12 SING N N 45 4K7 C16 H13 SING N N 46 4K7 C17 H14 SING N N 47 4K7 C17 H15 SING N N 48 4K7 C18 H16 SING N N 49 4K7 C18 H17 SING N N 50 4K7 C19 H18 SING N N 51 4K7 C19 H19 SING N N 52 4K7 C20 H20 SING N N 53 4K7 C20 H21 SING N N 54 4K7 C22 H22 SING N N 55 4K7 C22 H23 SING N N 56 4K7 C22 H24 SING N N 57 4K7 C23 H25 SING N N 58 4K7 C23 H26 SING N N 59 4K7 C24 H27 SING N N 60 4K7 C24 H28 SING N N 61 4K7 N26 H29 SING N N 62 # 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 4K7 SMILES ACDLabs 12.01 "c1cc(ccc1C)CNC(=O)N4CCCC2(CCN(C2)Cc3ccc(c(c3)Cl)Cl)C4" 4K7 InChI InChI 1.03 "InChI=1S/C24H29Cl2N3O/c1-18-3-5-19(6-4-18)14-27-23(30)29-11-2-9-24(17-29)10-12-28(16-24)15-20-7-8-21(25)22(26)13-20/h3-8,13H,2,9-12,14-17H2,1H3,(H,27,30)/t24-/m1/s1" 4K7 InChIKey InChI 1.03 YFDASBFQKMHSSJ-XMMPIXPASA-N 4K7 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1" 4K7 SMILES CACTVS 3.385 "Cc1ccc(CNC(=O)N2CCC[C]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1" 4K7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)CNC(=O)N2CCC[C@@]3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl" 4K7 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)CNC(=O)N2CCCC3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl" # 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 4K7 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide" 4K7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(5R)-2-[(3,4-dichlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4K7 "Create component" 2015-03-26 RCSB 4K7 "Initial release" 2015-11-11 RCSB #