data_XD4 # _chem_comp.id XD4 _chem_comp.name "[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-10 _chem_comp.pdbx_modified_date 2019-02-15 _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 287.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XD4 _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 5Y44 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 XD4 O1 O1 O 0 1 N N N 4.429 14.244 -13.421 0.554 2.129 -0.141 O1 XD4 1 XD4 C3 C1 C 0 1 N N N 5.301 13.415 -13.623 0.661 0.919 -0.100 C3 XD4 2 XD4 C4 C2 C 0 1 Y N N 4.946 12.005 -13.990 1.997 0.299 -0.044 C4 XD4 3 XD4 C10 C3 C 0 1 Y N N 5.619 11.376 -15.035 2.122 -1.093 0.003 C10 XD4 4 XD4 C9 C4 C 0 1 Y N N 5.318 10.069 -15.405 3.360 -1.668 0.055 C9 XD4 5 XD4 C8 C5 C 0 1 Y N N 4.329 9.369 -14.728 4.502 -0.871 0.060 C8 XD4 6 XD4 N N1 N 0 1 N N N 4.025 8.096 -15.077 5.759 -1.461 0.112 N XD4 7 XD4 C6 C6 C 0 1 Y N N 3.610 10.037 -13.614 4.387 0.516 0.012 C6 XD4 8 XD4 C7 C7 C 0 1 N N N 2.531 9.310 -12.856 5.625 1.376 0.016 C7 XD4 9 XD4 C5 C8 C 0 1 Y N N 3.947 11.343 -13.282 3.142 1.101 -0.045 C5 XD4 10 XD4 O O2 O 0 1 N N N 6.696 13.810 -13.502 -0.442 0.145 -0.100 O XD4 11 XD4 C2 C9 C 0 1 N N R 7.236 14.231 -14.750 -1.724 0.824 -0.150 C2 XD4 12 XD4 C11 C10 C 0 1 N N N 8.742 13.987 -14.790 -2.268 1.055 1.278 C11 XD4 13 XD4 C12 C11 C 0 1 N N R 9.317 15.383 -14.934 -3.613 0.268 1.320 C12 XD4 14 XD4 C13 C12 C 0 1 N N N 8.351 16.212 -14.138 -3.269 -0.945 0.384 C13 XD4 15 XD4 C15 C13 C 0 1 N N N 8.593 17.703 -14.340 -4.506 -1.780 0.050 C15 XD4 16 XD4 C14 C14 C 0 1 N N N 8.320 15.843 -12.664 -2.141 -1.807 0.953 C14 XD4 17 XD4 C16 C15 C 0 1 N N N 9.009 15.807 -16.358 -4.571 1.082 0.397 C16 XD4 18 XD4 C17 C16 C 0 1 N N N 7.502 16.073 -16.334 -4.027 0.850 -1.031 C17 XD4 19 XD4 C1 C17 C 0 1 N N R 7.132 15.741 -14.894 -2.791 -0.080 -0.840 C1 XD4 20 XD4 C C18 C 0 1 N N N 5.816 16.343 -14.415 -2.326 -0.839 -2.084 C XD4 21 XD4 H1 H1 H 0 1 N N N 6.389 11.913 -15.568 1.239 -1.715 0.000 H1 XD4 22 XD4 H2 H2 H 0 1 N N N 5.853 9.600 -16.218 3.454 -2.743 0.092 H2 XD4 23 XD4 H3 H3 H 0 1 N N N 3.295 7.753 -14.486 5.841 -2.427 0.145 H3 XD4 24 XD4 H4 H4 H 0 1 N N N 3.720 8.075 -16.029 6.556 -0.907 0.115 H4 XD4 25 XD4 H5 H5 H 0 1 N N N 2.976 8.779 -12.002 5.950 1.550 -1.009 H5 XD4 26 XD4 H6 H6 H 0 1 N N N 1.788 10.034 -12.491 5.403 2.330 0.494 H6 XD4 27 XD4 H7 H7 H 0 1 N N N 2.040 8.585 -13.522 6.417 0.869 0.568 H7 XD4 28 XD4 H8 H8 H 0 1 N N N 3.434 11.845 -12.475 3.051 2.176 -0.086 H8 XD4 29 XD4 H9 H9 H 0 1 N N N 6.746 13.731 -15.598 -1.630 1.772 -0.679 H9 XD4 30 XD4 H10 H10 H 0 1 N N N 9.017 13.357 -15.649 -1.573 0.659 2.019 H10 XD4 31 XD4 H11 H11 H 0 1 N N N 9.089 13.512 -13.861 -2.442 2.117 1.452 H11 XD4 32 XD4 H12 H12 H 0 1 N N N 10.372 15.482 -14.639 -3.989 0.018 2.313 H12 XD4 33 XD4 H13 H13 H 0 1 N N N 7.869 18.277 -13.743 -5.251 -1.149 -0.436 H13 XD4 34 XD4 H14 H14 H 0 1 N N N 9.614 17.955 -14.019 -4.226 -2.593 -0.621 H14 XD4 35 XD4 H15 H15 H 0 1 N N N 8.471 17.953 -15.404 -4.924 -2.194 0.967 H15 XD4 36 XD4 H16 H16 H 0 1 N N N 7.596 16.484 -12.140 -2.449 -2.222 1.913 H16 XD4 37 XD4 H17 H17 H 0 1 N N N 8.022 14.790 -12.556 -1.919 -2.618 0.261 H17 XD4 38 XD4 H18 H18 H 0 1 N N N 9.320 15.988 -12.229 -1.250 -1.194 1.092 H18 XD4 39 XD4 H19 H19 H 0 1 N N N 9.255 15.005 -17.069 -5.590 0.705 0.481 H19 XD4 40 XD4 H20 H20 H 0 1 N N N 9.565 16.718 -16.626 -4.535 2.141 0.651 H20 XD4 41 XD4 H21 H21 H 0 1 N N N 7.280 17.124 -16.569 -4.779 0.361 -1.649 H21 XD4 42 XD4 H22 H22 H 0 1 N N N 6.971 15.419 -17.042 -3.723 1.796 -1.479 H22 XD4 43 XD4 H23 H23 H 0 1 N N N 5.636 16.049 -13.370 -2.034 -0.126 -2.856 H23 XD4 44 XD4 H24 H24 H 0 1 N N N 5.868 17.440 -14.483 -1.472 -1.467 -1.829 H24 XD4 45 XD4 H25 H25 H 0 1 N N N 4.993 15.975 -15.046 -3.139 -1.463 -2.455 H25 XD4 46 # 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 XD4 C16 C17 SING N N 1 XD4 C16 C12 SING N N 2 XD4 C17 C1 SING N N 3 XD4 C9 C10 DOUB Y N 4 XD4 C9 C8 SING Y N 5 XD4 N C8 SING N N 6 XD4 C10 C4 SING Y N 7 XD4 C12 C11 SING N N 8 XD4 C12 C13 SING N N 9 XD4 C1 C2 SING N N 10 XD4 C1 C SING N N 11 XD4 C1 C13 SING N N 12 XD4 C11 C2 SING N N 13 XD4 C2 O SING N N 14 XD4 C8 C6 DOUB Y N 15 XD4 C15 C13 SING N N 16 XD4 C13 C14 SING N N 17 XD4 C4 C3 SING N N 18 XD4 C4 C5 DOUB Y N 19 XD4 C3 O SING N N 20 XD4 C3 O1 DOUB N N 21 XD4 C6 C5 SING Y N 22 XD4 C6 C7 SING N N 23 XD4 C10 H1 SING N N 24 XD4 C9 H2 SING N N 25 XD4 N H3 SING N N 26 XD4 N H4 SING N N 27 XD4 C7 H5 SING N N 28 XD4 C7 H6 SING N N 29 XD4 C7 H7 SING N N 30 XD4 C5 H8 SING N N 31 XD4 C2 H9 SING N N 32 XD4 C11 H10 SING N N 33 XD4 C11 H11 SING N N 34 XD4 C12 H12 SING N N 35 XD4 C15 H13 SING N N 36 XD4 C15 H14 SING N N 37 XD4 C15 H15 SING N N 38 XD4 C14 H16 SING N N 39 XD4 C14 H17 SING N N 40 XD4 C14 H18 SING N N 41 XD4 C16 H19 SING N N 42 XD4 C16 H20 SING N N 43 XD4 C17 H21 SING N N 44 XD4 C17 H22 SING N N 45 XD4 C H23 SING N N 46 XD4 C H24 SING N N 47 XD4 C H25 SING N N 48 # 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 XD4 InChI InChI 1.03 "InChI=1S/C18H25NO2/c1-11-9-12(5-6-14(11)19)16(20)21-15-10-13-7-8-18(15,4)17(13,2)3/h5-6,9,13,15H,7-8,10,19H2,1-4H3/t13-,15-,18+/m1/s1" XD4 InChIKey InChI 1.03 GKVIGQZAEPCDNT-SIIHOXLZSA-N XD4 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C" XD4 SMILES CACTVS 3.385 "Cc1cc(ccc1N)C(=O)O[CH]2C[CH]3CC[C]2(C)C3(C)C" XD4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C" XD4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1N)C(=O)OC2CC3CCC2(C3(C)C)C" # 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 XD4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{R},2~{R},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XD4 "Create component" 2017-08-10 PDBJ XD4 "Initial release" 2019-02-20 RCSB #