data_GJ7 # _chem_comp.id GJ7 _chem_comp.name "2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-23 _chem_comp.pdbx_modified_date 2018-08-31 _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 458.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GJ7 _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 6DI5 _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 GJ7 C1 C1 C 0 1 N N N -12.782 13.726 0.770 4.536 2.615 -3.383 C1 GJ7 1 GJ7 C2 C2 C 0 1 N N N -12.867 12.639 1.918 3.439 2.194 -2.402 C2 GJ7 2 GJ7 C7 C3 C 0 1 N N S -12.066 8.756 1.832 3.194 2.756 1.452 C7 GJ7 3 GJ7 C9 C4 C 0 1 N N N -13.745 9.881 3.091 1.691 1.668 -0.032 C9 GJ7 4 GJ7 C10 C5 C 0 1 N N S -13.753 8.347 3.280 1.150 1.697 1.431 C10 GJ7 5 GJ7 C12 C6 C 0 1 Y N N -20.693 7.527 8.890 -5.325 1.318 0.923 C12 GJ7 6 GJ7 C13 C7 C 0 1 Y N N -21.855 8.181 9.424 -6.490 1.108 1.634 C13 GJ7 7 GJ7 C14 C8 C 0 1 Y N N -21.867 8.608 10.767 -7.594 0.557 1.009 C14 GJ7 8 GJ7 C15 C9 C 0 1 Y N N -20.737 8.358 11.564 -7.534 0.216 -0.330 C15 GJ7 9 GJ7 C16 C10 C 0 1 Y N N -19.609 7.706 11.025 -6.371 0.424 -1.046 C16 GJ7 10 GJ7 C19 C11 C 0 1 Y N N -17.871 7.098 5.514 -2.211 -1.675 0.077 C19 GJ7 11 GJ7 C20 C12 C 0 1 Y N N -17.981 7.382 6.897 -3.239 -0.765 -0.076 C20 GJ7 12 GJ7 C21 C13 C 0 1 Y N N -18.287 6.377 7.828 -3.106 0.287 -0.972 C21 GJ7 13 GJ7 C22 C14 C 0 1 Y N N -18.453 5.059 7.375 -1.942 0.424 -1.713 C22 GJ7 14 GJ7 C24 C15 C 0 1 Y N N -18.040 5.788 5.067 -1.045 -1.535 -0.661 C24 GJ7 15 GJ7 N25 N1 N 0 1 N N N -20.091 4.862 1.886 3.204 -5.049 -0.232 N25 GJ7 16 GJ7 C27 C16 C 0 1 N N N -18.973 4.822 1.012 2.140 -4.229 -0.344 C27 GJ7 17 GJ7 O28 O1 O 0 1 N N N -18.043 5.484 3.702 -0.034 -2.431 -0.511 O28 GJ7 18 GJ7 C30 C17 C 0 1 Y N N -15.687 6.676 0.459 3.214 -1.291 1.700 C30 GJ7 19 GJ7 C31 C18 C 0 1 Y N N -16.871 5.965 0.212 3.252 -2.516 1.091 C31 GJ7 20 GJ7 C32 C19 C 0 1 Y N N -17.680 5.572 1.286 2.145 -2.921 0.329 C32 GJ7 21 GJ7 C33 C20 C 0 1 Y N N -17.250 5.948 2.659 1.043 -2.058 0.220 C33 GJ7 22 GJ7 O3 O2 O 0 1 N N N -11.377 11.297 0.691 4.845 3.245 -0.825 O3 GJ7 23 GJ7 C4 C21 C 0 1 N N N -12.248 11.271 1.547 3.808 2.645 -1.013 C4 GJ7 24 GJ7 C5 C22 C 0 1 N N N -12.251 8.077 3.171 1.724 3.083 1.896 C5 GJ7 25 GJ7 C6 C23 C 0 1 N N N -13.153 8.107 0.973 3.389 1.388 2.177 C6 GJ7 26 GJ7 N8 N2 N 0 1 N N N -12.649 10.095 2.125 2.984 2.383 0.022 N8 GJ7 27 GJ7 N11 N3 N 0 1 N N N -14.148 7.782 2.006 2.048 0.754 2.170 N11 GJ7 28 GJ7 C17 C24 C 0 1 Y N N -19.562 7.286 9.690 -5.262 0.976 -0.420 C17 GJ7 29 GJ7 O18 O3 O 0 1 N N N -18.399 6.664 9.212 -4.117 1.183 -1.123 O18 GJ7 30 GJ7 C23 C25 C 0 1 Y N N -18.347 4.771 5.989 -0.914 -0.487 -1.560 C23 GJ7 31 GJ7 O26 O4 O 0 1 N N N -19.043 4.201 -0.087 1.176 -4.571 -1.002 O26 GJ7 32 GJ7 C29 C26 C 0 1 Y N N -15.328 7.026 1.779 2.088 -0.483 1.549 C29 GJ7 33 GJ7 N34 N4 N 0 1 Y N N -16.098 6.655 2.855 1.052 -0.883 0.826 N34 GJ7 34 GJ7 H1 H1 H 0 1 N N N -13.243 14.663 1.116 4.638 3.700 -3.369 H1 GJ7 35 GJ7 H2 H2 H 0 1 N N N -11.728 13.909 0.515 5.481 2.157 -3.090 H2 GJ7 36 GJ7 H3 H3 H 0 1 N N N -13.316 13.362 -0.120 4.269 2.288 -4.388 H3 GJ7 37 GJ7 H4 H4 H 0 1 N N N -12.338 13.028 2.801 2.495 2.652 -2.695 H4 GJ7 38 GJ7 H5 H5 H 0 1 N N N -13.927 12.482 2.165 3.337 1.109 -2.416 H5 GJ7 39 GJ7 H6 H6 H 0 1 N N N -11.049 8.740 1.414 3.942 3.525 1.643 H6 GJ7 40 GJ7 H7 H7 H 0 1 N N N -13.539 10.395 4.042 1.840 0.640 -0.360 H7 GJ7 41 GJ7 H8 H8 H 0 1 N N N -14.704 10.233 2.684 1.000 2.182 -0.700 H8 GJ7 42 GJ7 H9 H9 H 0 1 N N N -14.252 7.974 4.187 0.077 1.549 1.552 H9 GJ7 43 GJ7 H10 H10 H 0 1 N N N -20.688 7.215 7.856 -4.465 1.752 1.411 H10 GJ7 44 GJ7 H11 H11 H 0 1 N N N -22.719 8.345 8.797 -6.539 1.373 2.680 H11 GJ7 45 GJ7 H12 H12 H 0 1 N N N -22.727 9.117 11.175 -8.504 0.394 1.567 H12 GJ7 46 GJ7 H13 H13 H 0 1 N N N -20.732 8.668 12.599 -8.397 -0.215 -0.816 H13 GJ7 47 GJ7 H14 H14 H 0 1 N N N -18.755 7.525 11.661 -6.325 0.157 -2.091 H14 GJ7 48 GJ7 H15 H15 H 0 1 N N N -17.658 7.890 4.811 -2.314 -2.493 0.774 H15 GJ7 49 GJ7 H16 H16 H 0 1 N N N -17.826 8.393 7.243 -4.145 -0.872 0.501 H16 GJ7 50 GJ7 H17 H17 H 0 1 N N N -18.661 4.266 8.079 -1.839 1.242 -2.411 H17 GJ7 51 GJ7 H18 H18 H 0 1 N N N -20.940 4.397 1.634 3.973 -4.777 0.293 H18 GJ7 52 GJ7 H19 H19 H 0 1 N N N -20.030 5.355 2.754 3.201 -5.912 -0.676 H19 GJ7 53 GJ7 H20 H20 H 0 1 N N N -15.047 6.957 -0.364 4.049 -0.953 2.296 H20 GJ7 54 GJ7 H21 H21 H 0 1 N N N -17.157 5.722 -0.801 4.115 -3.157 1.194 H21 GJ7 55 GJ7 H22 H22 H 0 1 N N N -12.013 7.003 3.140 1.638 3.227 2.973 H22 GJ7 56 GJ7 H23 H23 H 0 1 N N N -11.673 8.557 3.975 1.298 3.916 1.337 H23 GJ7 57 GJ7 H24 H24 H 0 1 N N N -13.555 8.809 0.227 4.103 0.770 1.634 H24 GJ7 58 GJ7 H25 H25 H 0 1 N N N -12.784 7.204 0.465 3.727 1.547 3.201 H25 GJ7 59 GJ7 H26 H26 H 0 1 N N N -18.504 3.761 5.639 -0.007 -0.378 -2.135 H26 GJ7 60 # 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 GJ7 O26 C27 DOUB N N 1 GJ7 C31 C30 DOUB Y N 2 GJ7 C31 C32 SING Y N 3 GJ7 C30 C29 SING Y N 4 GJ7 O3 C4 DOUB N N 5 GJ7 C1 C2 SING N N 6 GJ7 C6 C7 SING N N 7 GJ7 C6 N11 SING N N 8 GJ7 C27 C32 SING N N 9 GJ7 C27 N25 SING N N 10 GJ7 C32 C33 DOUB Y N 11 GJ7 C4 C2 SING N N 12 GJ7 C4 N8 SING N N 13 GJ7 C29 N11 SING N N 14 GJ7 C29 N34 DOUB Y N 15 GJ7 C7 N8 SING N N 16 GJ7 C7 C5 SING N N 17 GJ7 N11 C10 SING N N 18 GJ7 N8 C9 SING N N 19 GJ7 C33 N34 SING Y N 20 GJ7 C33 O28 SING N N 21 GJ7 C9 C10 SING N N 22 GJ7 C5 C10 SING N N 23 GJ7 O28 C24 SING N N 24 GJ7 C24 C19 DOUB Y N 25 GJ7 C24 C23 SING Y N 26 GJ7 C19 C20 SING Y N 27 GJ7 C23 C22 DOUB Y N 28 GJ7 C20 C21 DOUB Y N 29 GJ7 C22 C21 SING Y N 30 GJ7 C21 O18 SING N N 31 GJ7 C12 C13 DOUB Y N 32 GJ7 C12 C17 SING Y N 33 GJ7 O18 C17 SING N N 34 GJ7 C13 C14 SING Y N 35 GJ7 C17 C16 DOUB Y N 36 GJ7 C14 C15 DOUB Y N 37 GJ7 C16 C15 SING Y N 38 GJ7 C1 H1 SING N N 39 GJ7 C1 H2 SING N N 40 GJ7 C1 H3 SING N N 41 GJ7 C2 H4 SING N N 42 GJ7 C2 H5 SING N N 43 GJ7 C7 H6 SING N N 44 GJ7 C9 H7 SING N N 45 GJ7 C9 H8 SING N N 46 GJ7 C10 H9 SING N N 47 GJ7 C12 H10 SING N N 48 GJ7 C13 H11 SING N N 49 GJ7 C14 H12 SING N N 50 GJ7 C15 H13 SING N N 51 GJ7 C16 H14 SING N N 52 GJ7 C19 H15 SING N N 53 GJ7 C20 H16 SING N N 54 GJ7 C22 H17 SING N N 55 GJ7 N25 H18 SING N N 56 GJ7 N25 H19 SING N N 57 GJ7 C30 H20 SING N N 58 GJ7 C31 H21 SING N N 59 GJ7 C5 H22 SING N N 60 GJ7 C5 H23 SING N N 61 GJ7 C6 H24 SING N N 62 GJ7 C6 H25 SING N N 63 GJ7 C23 H26 SING N N 64 # 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 GJ7 SMILES ACDLabs 12.01 "CCC(=O)N1C2CC(C1)N(C2)c5ccc(C(N)=O)c(Oc4ccc(Oc3ccccc3)cc4)n5" GJ7 InChI InChI 1.03 "InChI=1S/C26H26N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h3-13,17-18H,2,14-16H2,1H3,(H2,27,32)/t17-,18-/m0/s1" GJ7 InChIKey InChI 1.03 DQFJRLJIIQKNPY-ROUUACIJSA-N GJ7 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1C[C@@H]2C[C@H]1CN2c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3" GJ7 SMILES CACTVS 3.385 "CCC(=O)N1C[CH]2C[CH]1CN2c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3" GJ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1C[C@@H]2C[C@H]1CN2c3ccc(c(n3)Oc4ccc(cc4)Oc5ccccc5)C(=O)N" GJ7 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CC2CC1CN2c3ccc(c(n3)Oc4ccc(cc4)Oc5ccccc5)C(=O)N" # 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 GJ7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide" GJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-phenoxyphenoxy)-6-[(1~{S},4~{S})-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-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 GJ7 "Create component" 2018-05-23 RCSB GJ7 "Initial release" 2018-09-05 RCSB #