data_9CY # _chem_comp.id 9CY _chem_comp.name "N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-20 _chem_comp.pdbx_modified_date 2018-01-26 _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 332.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CY _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 5VHB _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 9CY N1 N1 N 0 1 Y N N -33.767 9.965 4.110 -7.077 -0.876 -0.447 N1 9CY 1 9CY C4 C1 C 0 1 Y N N -23.654 13.671 0.678 5.002 -1.399 0.624 C4 9CY 2 9CY C5 C2 C 0 1 Y N N -23.699 14.861 -0.023 4.904 -2.702 1.075 C5 9CY 3 9CY C6 C3 C 0 1 Y N N -22.912 15.055 -1.141 3.944 -3.546 0.547 C6 9CY 4 9CY C7 C4 C 0 1 Y N N -22.107 14.020 -1.591 3.083 -3.086 -0.432 C7 9CY 5 9CY C8 C5 C 0 1 Y N N -22.090 12.812 -0.929 3.181 -1.783 -0.882 C8 9CY 6 9CY C10 C6 C 0 1 Y N N -27.455 10.203 0.814 -0.385 0.894 0.545 C10 9CY 7 9CY C13 C7 C 0 1 Y N N -29.925 10.212 2.138 -3.038 0.192 0.152 C13 9CY 8 9CY C15 C8 C 0 1 Y N N -28.586 10.628 0.134 -0.773 0.266 -0.641 C15 9CY 9 9CY C17 C9 C 0 1 Y N N -31.366 10.256 4.226 -5.423 0.082 0.917 C17 9CY 10 9CY C20 C10 C 0 1 Y N N -32.431 9.952 2.085 -4.867 -0.813 -1.238 C20 9CY 11 9CY O1 O1 O 0 1 N N N -26.079 9.991 -1.117 1.365 1.825 1.781 O1 9CY 12 9CY C9 C11 C 0 1 N N N -26.139 10.154 0.101 1.028 1.273 0.752 C9 9CY 13 9CY N N2 N 0 1 N N N -25.008 10.447 0.904 1.944 1.009 -0.201 N 9CY 14 9CY C1 C12 C 0 1 N N S -23.603 10.281 0.459 3.345 1.385 0.004 C1 9CY 15 9CY C2 C13 C 0 1 N N N -22.693 11.419 0.994 4.245 0.482 -0.843 C2 9CY 16 9CY C3 C14 C 0 1 Y N N -22.839 12.632 0.215 4.137 -0.938 -0.351 C3 9CY 17 9CY C C15 C 0 1 N N N -23.111 8.965 1.116 3.547 2.843 -0.413 C 9CY 18 9CY O O2 O 0 1 N N N -24.059 7.925 0.965 3.323 2.972 -1.819 O 9CY 19 9CY C14 C16 C 0 1 Y N N -29.825 10.636 0.808 -2.091 -0.083 -0.835 C14 9CY 20 9CY C12 C17 C 0 1 Y N N -28.763 9.789 2.810 -2.651 0.819 1.336 C12 9CY 21 9CY C11 C18 C 0 1 Y N N -27.552 9.782 2.147 -1.334 1.168 1.532 C11 9CY 22 9CY C16 C19 C 0 1 Y N N -31.259 10.151 2.831 -4.458 -0.183 -0.059 C16 9CY 23 9CY C19 C20 C 0 1 Y N N -33.647 9.885 2.760 -6.198 -1.144 -1.393 C19 9CY 24 9CY C18 C21 C 0 1 Y N N -32.639 10.138 4.829 -6.732 -0.284 0.680 C18 9CY 25 9CY H1 H1 H 0 1 N N N -24.242 13.544 1.575 5.752 -0.740 1.036 H1 9CY 26 9CY H2 H2 H 0 1 N N N -24.358 15.650 0.308 5.576 -3.061 1.840 H2 9CY 27 9CY H3 H3 H 0 1 N N N -22.924 16.003 -1.659 3.867 -4.563 0.900 H3 9CY 28 9CY H4 H4 H 0 1 N N N -21.490 14.162 -2.466 2.334 -3.746 -0.845 H4 9CY 29 9CY H5 H5 H 0 1 N N N -21.486 12.001 -1.308 2.509 -1.424 -1.648 H5 9CY 30 9CY H6 H6 H 0 1 N N N -28.519 10.948 -0.895 -0.040 0.054 -1.405 H6 9CY 31 9CY H7 H7 H 0 1 N N N -30.487 10.425 4.831 -5.148 0.566 1.842 H7 9CY 32 9CY H8 H8 H 0 1 N N N -32.391 9.853 1.010 -4.152 -1.035 -2.017 H8 9CY 33 9CY H9 H9 H 0 1 N N N -25.168 10.788 1.830 1.675 0.569 -1.023 H9 9CY 34 9CY H10 H10 H 0 1 N N N -23.532 10.215 -0.637 3.602 1.269 1.057 H10 9CY 35 9CY H11 H11 H 0 1 N N N -21.645 11.089 0.947 3.930 0.530 -1.885 H11 9CY 36 9CY H12 H12 H 0 1 N N N -22.964 11.631 2.039 5.278 0.819 -0.760 H12 9CY 37 9CY H13 H13 H 0 1 N N N -22.167 8.660 0.642 2.844 3.477 0.126 H13 9CY 38 9CY H14 H14 H 0 1 N N N -22.942 9.142 2.188 4.567 3.150 -0.178 H14 9CY 39 9CY H15 H15 H 0 1 N N N -23.730 7.134 1.376 3.435 3.872 -2.154 H15 9CY 40 9CY H16 H16 H 0 1 N N N -30.710 10.974 0.290 -2.392 -0.569 -1.752 H16 9CY 41 9CY H17 H17 H 0 1 N N N -28.818 9.471 3.841 -3.385 1.031 2.099 H17 9CY 42 9CY H18 H18 H 0 1 N N N -26.665 9.447 2.664 -1.035 1.653 2.449 H18 9CY 43 9CY H19 H19 H 0 1 N N N -34.547 9.762 2.176 -6.523 -1.630 -2.301 H19 9CY 44 9CY H20 H20 H 0 1 N N N -32.711 10.188 5.905 -7.485 -0.083 1.428 H20 9CY 45 # 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 9CY C7 C6 DOUB Y N 1 9CY C7 C8 SING Y N 2 9CY C6 C5 SING Y N 3 9CY O1 C9 DOUB N N 4 9CY C8 C3 DOUB Y N 5 9CY C5 C4 DOUB Y N 6 9CY C9 C10 SING N N 7 9CY C9 N SING N N 8 9CY C15 C14 DOUB Y N 9 9CY C15 C10 SING Y N 10 9CY C3 C4 SING Y N 11 9CY C3 C2 SING N N 12 9CY C1 N SING N N 13 9CY C1 C2 SING N N 14 9CY C1 C SING N N 15 9CY C14 C13 SING Y N 16 9CY C10 C11 DOUB Y N 17 9CY O C SING N N 18 9CY C20 C19 DOUB Y N 19 9CY C20 C16 SING Y N 20 9CY C13 C12 DOUB Y N 21 9CY C13 C16 SING N N 22 9CY C11 C12 SING Y N 23 9CY C19 N1 SING Y N 24 9CY C16 C17 DOUB Y N 25 9CY N1 C18 DOUB Y N 26 9CY C17 C18 SING Y N 27 9CY C4 H1 SING N N 28 9CY C5 H2 SING N N 29 9CY C6 H3 SING N N 30 9CY C7 H4 SING N N 31 9CY C8 H5 SING N N 32 9CY C15 H6 SING N N 33 9CY C17 H7 SING N N 34 9CY C20 H8 SING N N 35 9CY N H9 SING N N 36 9CY C1 H10 SING N N 37 9CY C2 H11 SING N N 38 9CY C2 H12 SING N N 39 9CY C H13 SING N N 40 9CY C H14 SING N N 41 9CY O H15 SING N N 42 9CY C14 H16 SING N N 43 9CY C12 H17 SING N N 44 9CY C11 H18 SING N N 45 9CY C19 H19 SING N N 46 9CY C18 H20 SING N N 47 # 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 9CY SMILES ACDLabs 12.01 "n3ccc(c1ccc(cc1)C(=O)NC(Cc2ccccc2)CO)cc3" 9CY InChI InChI 1.03 "InChI=1S/C21H20N2O2/c24-15-20(14-16-4-2-1-3-5-16)23-21(25)19-8-6-17(7-9-19)18-10-12-22-13-11-18/h1-13,20,24H,14-15H2,(H,23,25)/t20-/m0/s1" 9CY InChIKey InChI 1.03 YVKVSKQNYIHXPX-FQEVSTJZSA-N 9CY SMILES_CANONICAL CACTVS 3.385 "OC[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc3" 9CY SMILES CACTVS 3.385 "OC[CH](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc3" 9CY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@@H](CO)NC(=O)c2ccc(cc2)c3ccncc3" 9CY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(CO)NC(=O)c2ccc(cc2)c3ccncc3" # 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 9CY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide" 9CY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]-4-pyridin-4-yl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9CY "Create component" 2017-04-20 RCSB 9CY "Initial release" 2018-01-31 RCSB #