data_KCZ # _chem_comp.id KCZ _chem_comp.name "4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-13 _chem_comp.pdbx_modified_date 2019-10-04 _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 271.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KCZ _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 6RP3 _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 KCZ C10 C1 C 0 1 N N N 3.220 -17.794 9.510 -0.525 -0.457 -0.183 C10 KCZ 1 KCZ C13 C2 C 0 1 Y N N 0.906 -18.291 11.658 -3.624 0.331 -0.970 C13 KCZ 2 KCZ C15 C3 C 0 1 Y N N 0.704 -17.280 13.832 -5.391 0.313 0.660 C15 KCZ 3 KCZ C17 C4 C 0 1 Y N N 1.272 -16.122 13.345 -4.748 -0.710 1.339 C17 KCZ 4 KCZ C20 C5 C 0 1 Y N N 7.917 -19.603 8.365 5.189 0.609 -1.065 C20 KCZ 5 KCZ C21 C6 C 0 1 Y N N 9.097 -20.071 7.810 6.251 1.371 -0.614 C21 KCZ 6 KCZ O19 O1 O 0 1 N N N -0.061 -19.510 13.461 -5.452 1.839 -1.171 O19 KCZ 7 KCZ C14 C7 C 0 1 Y N N 0.519 -18.371 12.979 -4.826 0.835 -0.500 C14 KCZ 8 KCZ O16 O2 O 0 1 N N N 0.300 -17.369 15.130 -6.571 0.804 1.124 O16 KCZ 9 KCZ C18 C8 C 0 1 Y N N 1.654 -16.062 12.011 -3.555 -1.216 0.859 C18 KCZ 10 KCZ C12 C9 C 0 1 Y N N 1.466 -17.130 11.153 -2.991 -0.693 -0.289 C12 KCZ 11 KCZ C11 C10 C 0 1 N N N 1.904 -17.063 9.710 -1.684 -1.241 -0.802 C11 KCZ 12 KCZ N09 N1 N 0 1 N N N 3.567 -17.937 8.093 0.749 -0.991 -0.683 N09 KCZ 13 KCZ C08 C11 C 0 1 N N N 4.765 -18.745 7.873 1.887 -0.260 -0.108 C08 KCZ 14 KCZ C2 C12 C 0 1 N N R 5.979 -17.989 8.421 3.194 -0.844 -0.651 C2 KCZ 15 KCZ C01 C13 C 0 1 N N N 5.824 -16.488 8.217 3.350 -2.285 -0.163 C01 KCZ 16 KCZ C06 C14 C 0 1 Y N N 7.268 -18.504 7.815 4.355 -0.018 -0.159 C06 KCZ 17 KCZ C1 C15 C 0 1 Y N N 9.635 -19.452 6.707 6.482 1.500 0.743 C1 KCZ 18 KCZ C04 C16 C 0 1 Y N N 9.004 -18.365 6.152 5.650 0.868 1.649 C04 KCZ 19 KCZ C05 C17 C 0 1 Y N N 7.824 -17.888 6.699 4.585 0.111 1.198 C05 KCZ 20 KCZ H1 H1 H 0 1 N N N 3.140 -18.796 9.957 -0.610 0.595 -0.457 H1 KCZ 21 KCZ H2 H2 H 0 1 N N N 4.018 -17.230 10.015 -0.559 -0.554 0.902 H2 KCZ 22 KCZ H3 H3 H 0 1 N N N 0.771 -19.144 11.010 -3.184 0.734 -1.869 H3 KCZ 23 KCZ H4 H4 H 0 1 N N N 1.418 -15.271 13.994 -5.184 -1.117 2.240 H4 KCZ 24 KCZ H5 H5 H 0 1 N N N 7.499 -20.095 9.231 5.009 0.508 -2.125 H5 KCZ 25 KCZ H6 H6 H 0 1 N N N 9.595 -20.925 8.245 6.900 1.865 -1.321 H6 KCZ 26 KCZ H7 H7 H 0 1 N N N -0.264 -19.397 14.382 -6.072 1.533 -1.847 H7 KCZ 27 KCZ H8 H8 H 0 1 N N N 0.492 -16.554 15.578 -6.474 1.542 1.741 H8 KCZ 28 KCZ H9 H9 H 0 1 N N N 2.109 -15.158 11.634 -3.055 -2.013 1.390 H9 KCZ 29 KCZ H10 H10 H 0 1 N N N 2.029 -16.009 9.420 -1.650 -1.144 -1.887 H10 KCZ 30 KCZ H11 H11 H 0 1 N N N 1.134 -17.528 9.078 -1.598 -2.292 -0.528 H11 KCZ 31 KCZ H12 H12 H 0 1 N N N 3.723 -17.026 7.710 0.779 -0.971 -1.691 H12 KCZ 32 KCZ H14 H14 H 0 1 N N N 4.663 -19.708 8.395 1.818 0.793 -0.381 H14 KCZ 33 KCZ H15 H15 H 0 1 N N N 4.897 -18.925 6.796 1.870 -0.356 0.977 H15 KCZ 34 KCZ H16 H16 H 0 1 N N N 6.022 -18.174 9.504 3.173 -0.829 -1.740 H16 KCZ 35 KCZ H17 H17 H 0 1 N N N 4.879 -16.152 8.669 2.510 -2.882 -0.518 H17 KCZ 36 KCZ H18 H18 H 0 1 N N N 6.666 -15.964 8.694 4.280 -2.701 -0.549 H18 KCZ 37 KCZ H19 H19 H 0 1 N N N 5.816 -16.263 7.140 3.370 -2.300 0.927 H19 KCZ 38 KCZ H20 H20 H 0 1 N N N 10.554 -19.820 6.276 7.311 2.095 1.096 H20 KCZ 39 KCZ H21 H21 H 0 1 N N N 9.430 -17.880 5.286 5.830 0.970 2.709 H21 KCZ 40 KCZ H22 H22 H 0 1 N N N 7.333 -17.034 6.257 3.936 -0.383 1.905 H22 KCZ 41 # # 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 KCZ C04 C05 DOUB Y N 1 KCZ C04 C1 SING Y N 2 KCZ C05 C06 SING Y N 3 KCZ C1 C21 DOUB Y N 4 KCZ C21 C20 SING Y N 5 KCZ C06 C20 DOUB Y N 6 KCZ C06 C2 SING N N 7 KCZ C08 N09 SING N N 8 KCZ C08 C2 SING N N 9 KCZ N09 C10 SING N N 10 KCZ C01 C2 SING N N 11 KCZ C10 C11 SING N N 12 KCZ C11 C12 SING N N 13 KCZ C12 C13 DOUB Y N 14 KCZ C12 C18 SING Y N 15 KCZ C13 C14 SING Y N 16 KCZ C18 C17 DOUB Y N 17 KCZ C14 O19 SING N N 18 KCZ C14 C15 DOUB Y N 19 KCZ C17 C15 SING Y N 20 KCZ C15 O16 SING N N 21 KCZ C10 H1 SING N N 22 KCZ C10 H2 SING N N 23 KCZ C13 H3 SING N N 24 KCZ C17 H4 SING N N 25 KCZ C20 H5 SING N N 26 KCZ C21 H6 SING N N 27 KCZ O19 H7 SING N N 28 KCZ O16 H8 SING N N 29 KCZ C18 H9 SING N N 30 KCZ C11 H10 SING N N 31 KCZ C11 H11 SING N N 32 KCZ N09 H12 SING N N 33 KCZ C08 H14 SING N N 34 KCZ C08 H15 SING N N 35 KCZ C2 H16 SING N N 36 KCZ C01 H17 SING N N 37 KCZ C01 H18 SING N N 38 KCZ C01 H19 SING N N 39 KCZ C1 H20 SING N N 40 KCZ C04 H21 SING N N 41 KCZ C05 H22 SING N N 42 # # 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 KCZ InChI InChI 1.03 "InChI=1S/C17H21NO2/c1-13(15-5-3-2-4-6-15)12-18-10-9-14-7-8-16(19)17(20)11-14/h2-8,11,13,18-20H,9-10,12H2,1H3/t13-/m0/s1" KCZ InChIKey InChI 1.03 NXTJHSKVIAFFNX-ZDUSSCGKSA-N KCZ SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CNCCc1ccc(O)c(O)c1)c2ccccc2" KCZ SMILES CACTVS 3.385 "C[CH](CNCCc1ccc(O)c(O)c1)c2ccccc2" KCZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CNCCc1ccc(c(c1)O)O)c2ccccc2" KCZ SMILES "OpenEye OEToolkits" 2.0.7 "CC(CNCCc1ccc(c(c1)O)O)c2ccccc2" # _pdbx_chem_comp_identifier.comp_id KCZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KCZ "Create component" 2019-05-13 EBI KCZ "Initial release" 2019-10-09 RCSB ##