data_RKD # _chem_comp.id RKD _chem_comp.name "(2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)PHENYL)ETHAN-1-OL" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2012-06-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 314.789 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RKD _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 4AXA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 RKD N1 N1 N 1 1 N N N 10.367 7.205 3.854 -0.058 -3.699 0.778 N1 RKD 1 RKD C2 C2 C 0 1 N N N 11.095 8.163 2.980 -1.171 -2.741 0.840 C2 RKD 2 RKD C4 C4 C 0 1 Y N N 11.451 10.579 2.247 -2.095 -0.664 -0.149 C4 RKD 3 RKD C5 C5 C 0 1 Y N N 11.894 11.841 2.619 -2.586 -0.027 -1.274 C5 RKD 4 RKD C6 C6 C 0 1 Y N N 12.495 12.672 1.707 -3.571 0.934 -1.150 C6 RKD 5 RKD C7 C7 C 0 1 Y N N 12.661 12.255 0.418 -4.066 1.259 0.101 C7 RKD 6 RKD O7 O7 O 0 1 N N N 11.270 9.932 4.583 -1.162 -2.373 -1.548 O7 RKD 7 RKD CL8 CL8 CL 0 0 N N N 13.424 13.315 -0.732 -5.304 2.466 0.258 CL8 RKD 8 RKD C9 C9 C 0 1 Y N N 12.236 11.015 0.016 -3.574 0.622 1.226 C9 RKD 9 RKD C10 C10 C 0 1 Y N N 11.630 10.175 0.929 -2.589 -0.340 1.100 C10 RKD 10 RKD C11 C11 C 0 1 Y N N 9.245 9.741 3.255 0.332 -1.067 -0.203 C11 RKD 11 RKD C12 C12 C 0 1 Y N N 8.530 9.439 2.105 0.952 -0.616 -1.354 C12 RKD 12 RKD C13 C13 C 0 1 Y N N 7.147 9.510 2.091 2.193 -0.015 -1.282 C13 RKD 13 RKD C14 C14 C 0 1 Y N N 6.436 9.888 3.229 2.821 0.136 -0.047 C14 RKD 14 RKD C15 C15 C 0 1 Y N N 7.157 10.189 4.381 2.191 -0.320 1.109 C15 RKD 15 RKD C16 C16 C 0 1 Y N N 8.536 10.117 4.392 0.951 -0.919 1.026 C16 RKD 16 RKD C17 C17 C 0 1 Y N N 4.957 9.960 3.207 4.155 0.781 0.036 C17 RKD 17 RKD C18 C18 C 0 1 Y N N 4.110 10.026 4.300 4.904 1.286 -1.045 C18 RKD 18 RKD N19 N19 N 0 1 Y N N 2.835 10.077 3.934 6.020 1.775 -0.572 N19 RKD 19 RKD N20 N20 N 0 1 Y N N 2.871 10.041 2.584 6.028 1.602 0.817 N20 RKD 20 RKD C21 C21 C 0 1 Y N N 4.125 9.970 2.120 4.877 0.997 1.173 C21 RKD 21 RKD C60 C60 C 0 1 N N S 10.782 9.660 3.271 -1.025 -1.717 -0.287 C60 RKD 22 RKD HN1 HN1 H 0 1 N N N 10.620 6.269 3.607 0.816 -3.206 0.882 HN1 RKD 23 RKD HN1A HN1A H 0 0 N N N 10.610 7.375 4.809 -0.154 -4.375 1.521 HN1A RKD 24 RKD HN1B HN1B H 0 0 N N N 9.382 7.327 3.734 -0.073 -4.174 -0.112 HN1B RKD 25 RKD HN20 HN20 H 0 0 N N N 2.059 10.065 2.001 6.738 1.874 1.420 HN20 RKD 26 RKD H2 H2 H 0 1 N N N 12.175 8.004 3.118 -2.115 -3.274 0.728 H2 RKD 27 RKD H2A H2A H 0 1 N N N 10.824 7.951 1.935 -1.155 -2.228 1.802 H2A RKD 28 RKD HO7 HO7 H 0 1 N N N 11.099 10.840 4.803 -1.081 -1.783 -2.310 HO7 RKD 29 RKD H5 H5 H 0 1 N N N 11.764 12.173 3.639 -2.199 -0.281 -2.250 H5 RKD 30 RKD H6 H6 H 0 1 N N N 12.835 13.652 2.008 -3.954 1.432 -2.028 H6 RKD 31 RKD H9 H9 H 0 1 N N N 12.374 10.698 -1.007 -3.960 0.875 2.202 H9 RKD 32 RKD H10 H10 H 0 1 N N N 11.293 9.198 0.617 -2.205 -0.837 1.978 H10 RKD 33 RKD H16 H16 H 0 1 N N N 9.073 10.356 5.298 0.462 -1.273 1.921 H16 RKD 34 RKD H15 H15 H 0 1 N N N 6.631 10.483 5.278 2.674 -0.206 2.068 H15 RKD 35 RKD H13 H13 H 0 1 N N N 6.611 9.269 1.185 2.677 0.336 -2.181 H13 RKD 36 RKD H12 H12 H 0 1 N N N 9.058 9.145 1.210 0.465 -0.734 -2.310 H12 RKD 37 RKD H18 H18 H 0 1 N N N 4.446 10.035 5.326 4.608 1.273 -2.083 H18 RKD 38 RKD H21 H21 H 0 1 N N N 4.424 9.928 1.083 4.581 0.729 2.177 H21 RKD 39 # # 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 RKD N1 C2 SING N N 1 RKD N1 HN1 SING N N 2 RKD N1 HN1A SING N N 3 RKD N1 HN1B SING N N 4 RKD C2 C60 SING N N 5 RKD C2 H2 SING N N 6 RKD C2 H2A SING N N 7 RKD C4 C5 DOUB Y N 8 RKD C4 C10 SING Y N 9 RKD C4 C60 SING N N 10 RKD C5 C6 SING Y N 11 RKD C5 H5 SING N N 12 RKD C6 C7 DOUB Y N 13 RKD C6 H6 SING N N 14 RKD C7 CL8 SING N N 15 RKD C7 C9 SING Y N 16 RKD O7 C60 SING N N 17 RKD O7 HO7 SING N N 18 RKD C9 C10 DOUB Y N 19 RKD C9 H9 SING N N 20 RKD C10 H10 SING N N 21 RKD C11 C12 DOUB Y N 22 RKD C11 C16 SING Y N 23 RKD C11 C60 SING N N 24 RKD C12 C13 SING Y N 25 RKD C12 H12 SING N N 26 RKD C13 C14 DOUB Y N 27 RKD C13 H13 SING N N 28 RKD C14 C15 SING Y N 29 RKD C14 C17 SING N N 30 RKD C15 C16 DOUB Y N 31 RKD C15 H15 SING N N 32 RKD C16 H16 SING N N 33 RKD C17 C18 SING Y N 34 RKD C17 C21 DOUB Y N 35 RKD C18 N19 DOUB Y N 36 RKD C18 H18 SING N N 37 RKD N19 N20 SING Y N 38 RKD N20 C21 SING Y N 39 RKD N20 HN20 SING N N 40 RKD C21 H21 SING N N 41 # # 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 RKD InChI InChI 1.03 "InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/p+1/t17-/m0/s1" RKD InChIKey InChI 1.03 IIRWNGPLJQXWFJ-KRWDZBQOSA-O RKD SMILES ACDLabs 12.01 "Clc1ccc(cc1)C(O)(c3ccc(c2cnnc2)cc3)C[NH3+]" RKD SMILES_CANONICAL CACTVS 3.370 "[NH3+]C[C@@](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3" RKD SMILES CACTVS 3.370 "[NH3+]C[C](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3" RKD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c[nH]nc2)[C@@](C[NH3+])(c3ccc(cc3)Cl)O" RKD SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c[nH]nc2)C(C[NH3+])(c3ccc(cc3)Cl)O" # # 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 RKD "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium" RKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-2-(4-chlorophenyl)-2-oxidanyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RKD "Create component" 2012-06-12 EBI RKD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RKD _pdbx_chem_comp_synonyms.name "(1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)PHENYL)ETHAN-1-OL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##