data_XD5 # _chem_comp.id XD5 _chem_comp.name "[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 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 231.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XD5 _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 5Y49 _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 XD5 O1 O1 O 0 1 N N N -36.159 -11.654 116.167 0.083 -2.157 -0.093 O1 XD5 1 XD5 C6 C1 C 0 1 N N N -36.378 -11.087 115.147 0.284 -0.960 -0.150 C6 XD5 2 XD5 C4 C2 C 0 1 Y N N -35.530 -11.442 113.995 1.660 -0.438 -0.075 C4 XD5 3 XD5 C3 C3 C 0 1 Y N N -35.591 -10.815 112.788 1.892 0.939 -0.134 C3 XD5 4 XD5 C2 C4 C 0 1 Y N N -34.778 -11.236 111.758 3.174 1.421 -0.058 C2 XD5 5 XD5 C1 C5 C 0 1 Y N N -33.924 -12.282 111.933 4.243 0.540 0.078 C1 XD5 6 XD5 N N1 N 0 1 N N N -33.121 -12.706 110.948 5.541 1.032 0.154 N XD5 7 XD5 C5 C6 C 0 1 Y N N -34.666 -12.485 114.160 2.737 -1.321 0.063 C5 XD5 8 XD5 C C7 C 0 1 Y N N -33.870 -12.907 113.135 4.016 -0.832 0.138 C XD5 9 XD5 O O2 O 0 1 N N N -37.476 -10.165 115.057 -0.752 -0.109 -0.288 O XD5 10 XD5 C7 C8 C 0 1 N N S -38.120 -9.895 116.282 -2.080 -0.693 -0.361 C7 XD5 11 XD5 C12 C9 C 0 1 N N N -37.439 -8.725 116.966 -2.706 -0.787 1.049 C12 XD5 12 XD5 C11 C10 C 0 1 N N S -38.499 -7.676 117.225 -3.987 0.099 0.972 C11 XD5 13 XD5 C10 C11 C 0 1 N N N -38.747 -6.971 115.927 -3.446 1.558 0.877 C10 XD5 14 XD5 C9 C12 C 0 1 N N N -39.167 -8.137 115.040 -2.820 1.653 -0.533 C9 XD5 15 XD5 C13 C13 C 0 1 N N N -39.719 -8.534 117.243 -4.420 -0.147 -0.517 C13 XD5 16 XD5 C8 C14 C 0 1 N N R -39.439 -9.288 115.977 -3.041 0.241 -1.158 C8 XD5 17 XD5 H1 H1 H 0 1 N N N -36.273 -9.991 112.638 1.063 1.623 -0.241 H1 XD5 18 XD5 H2 H2 H 0 1 N N N -34.819 -10.732 110.804 3.353 2.485 -0.104 H2 XD5 19 XD5 H3 H3 H 0 1 N N N -32.575 -13.478 111.272 5.701 1.988 0.113 H3 XD5 20 XD5 H4 H4 H 0 1 N N N -33.675 -12.994 110.167 6.287 0.419 0.249 H4 XD5 21 XD5 H5 H5 H 0 1 N N N -34.611 -12.984 115.116 2.561 -2.385 0.113 H5 XD5 22 XD5 H6 H6 H 0 1 N N N -33.197 -13.739 113.281 4.848 -1.513 0.244 H6 XD5 23 XD5 H7 H7 H 0 1 N N N -38.201 -10.770 116.944 -2.035 -1.679 -0.824 H7 XD5 24 XD5 H8 H8 H 0 1 N N N -36.993 -9.052 117.917 -2.971 -1.819 1.278 H8 XD5 25 XD5 H9 H9 H 0 1 N N N -36.653 -8.314 116.315 -2.017 -0.395 1.797 H9 XD5 26 XD5 H10 H10 H 0 1 N N N -38.338 -7.035 118.105 -4.744 -0.092 1.732 H10 XD5 27 XD5 H11 H11 H 0 1 N N N -37.835 -6.485 115.550 -4.263 2.273 0.979 H11 XD5 28 XD5 H12 H12 H 0 1 N N N -39.549 -6.224 116.020 -2.691 1.734 1.643 H12 XD5 29 XD5 H13 H13 H 0 1 N N N -40.075 -7.881 114.474 -3.329 2.414 -1.125 H13 XD5 30 XD5 H14 H14 H 0 1 N N N -38.359 -8.396 114.339 -1.755 1.874 -0.462 H14 XD5 31 XD5 H15 H15 H 0 1 N N N -40.647 -7.946 117.185 -4.677 -1.191 -0.701 H15 XD5 32 XD5 H16 H16 H 0 1 N N N -39.757 -9.192 118.124 -5.220 0.525 -0.826 H16 XD5 33 XD5 H17 H17 H 0 1 N N N -40.226 -9.985 115.654 -2.969 0.184 -2.244 H17 XD5 34 # 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 XD5 N C1 SING N N 1 XD5 C2 C1 DOUB Y N 2 XD5 C2 C3 SING Y N 3 XD5 C1 C SING Y N 4 XD5 C3 C4 DOUB Y N 5 XD5 C C5 DOUB Y N 6 XD5 C4 C5 SING Y N 7 XD5 C4 C6 SING N N 8 XD5 C9 C10 SING N N 9 XD5 C9 C8 SING N N 10 XD5 O C6 SING N N 11 XD5 O C7 SING N N 12 XD5 C6 O1 DOUB N N 13 XD5 C10 C11 SING N N 14 XD5 C8 C7 SING N N 15 XD5 C8 C13 SING N N 16 XD5 C7 C12 SING N N 17 XD5 C12 C11 SING N N 18 XD5 C11 C13 SING N N 19 XD5 C3 H1 SING N N 20 XD5 C2 H2 SING N N 21 XD5 N H3 SING N N 22 XD5 N H4 SING N N 23 XD5 C5 H5 SING N N 24 XD5 C H6 SING N N 25 XD5 C7 H7 SING N N 26 XD5 C12 H8 SING N N 27 XD5 C12 H9 SING N N 28 XD5 C11 H10 SING N N 29 XD5 C10 H11 SING N N 30 XD5 C10 H12 SING N N 31 XD5 C9 H13 SING N N 32 XD5 C9 H14 SING N N 33 XD5 C13 H15 SING N N 34 XD5 C13 H16 SING N N 35 XD5 C8 H17 SING N N 36 # 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 XD5 InChI InChI 1.03 "InChI=1S/C14H17NO2/c15-12-5-3-10(4-6-12)14(16)17-13-8-9-1-2-11(13)7-9/h3-6,9,11,13H,1-2,7-8,15H2/t9-,11+,13-/m0/s1" XD5 InChIKey InChI 1.03 GVFBCMCEUNYYSX-NDMJEZRESA-N XD5 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3" XD5 SMILES CACTVS 3.385 "Nc1ccc(cc1)C(=O)O[CH]2C[CH]3CC[CH]2C3" XD5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3)N" XD5 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)OC2CC3CCC2C3)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 XD5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XD5 "Create component" 2017-08-10 PDBJ XD5 "Initial release" 2019-02-20 RCSB #