data_GRH # _chem_comp.id GRH _chem_comp.name "(2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-05 _chem_comp.pdbx_modified_date 2019-11-29 _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 430.905 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GRH _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 6HTY _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 GRH C1 C1 C 0 1 Y N N 53.492 35.627 12.365 -1.694 0.495 -0.303 C1 GRH 1 GRH C2 C2 C 0 1 Y N N 53.008 36.675 11.577 -0.529 1.244 -0.211 C2 GRH 2 GRH C3 C3 C 0 1 Y N N 52.556 37.836 12.188 0.680 0.687 -0.574 C3 GRH 3 GRH C11 C4 C 0 1 N N N 52.029 40.896 17.258 4.245 -3.048 -0.829 C11 GRH 4 GRH C12 C5 C 0 1 Y N N 50.375 40.540 15.286 5.476 -0.997 -0.175 C12 GRH 5 GRH C13 C6 C 0 1 Y N N 49.855 41.173 14.144 5.378 -1.121 1.199 C13 GRH 6 GRH C14 C7 C 0 1 Y N N 48.571 40.864 13.690 6.379 -0.621 2.011 C14 GRH 7 GRH C15 C8 C 0 1 Y N N 47.812 39.905 14.370 7.477 0.004 1.449 C15 GRH 8 GRH C16 C9 C 0 1 Y N N 48.336 39.249 15.491 7.575 0.127 0.076 C16 GRH 9 GRH C17 C10 C 0 1 Y N N 49.621 39.551 15.938 6.576 -0.377 -0.736 C17 GRH 10 GRH C23 C11 C 0 1 Y N N 53.413 33.434 12.575 -4.012 0.314 -0.155 C23 GRH 11 GRH C24 C12 C 0 1 Y N N 54.093 33.058 13.738 -4.319 -0.739 0.694 C24 GRH 12 GRH C25 C13 C 0 1 Y N N 53.616 32.061 14.555 -5.469 -1.479 0.488 C25 GRH 13 GRH C26 C14 C 0 1 Y N N 52.430 31.402 14.221 -6.312 -1.169 -0.565 C26 GRH 14 GRH C27 C15 C 0 1 Y N N 51.739 31.776 13.058 -6.008 -0.119 -1.412 C27 GRH 15 GRH C28 C16 C 0 1 Y N N 52.222 32.791 12.228 -4.860 0.623 -1.209 C28 GRH 16 GRH CL1 CL1 CL 0 0 N N N 54.579 31.727 15.949 -5.854 -2.797 1.549 CL29 GRH 17 GRH O22 O1 O 0 1 N N N 53.928 34.451 11.817 -2.886 1.047 0.049 O22 GRH 18 GRH S18 S1 S 0 1 N N N 52.937 36.584 9.843 -0.595 2.907 0.367 S18 GRH 19 GRH O20 O2 O 0 1 N N N 54.090 37.335 9.231 -1.368 2.887 1.559 O20 GRH 20 GRH O21 O3 O 0 1 N N N 51.637 37.164 9.385 0.735 3.404 0.311 O21 GRH 21 GRH N19 N1 N 0 1 N N N 52.999 35.078 9.399 -1.466 3.777 -0.740 N19 GRH 22 GRH C6 C17 C 0 1 Y N N 53.520 35.786 13.755 -1.643 -0.814 -0.758 C6 GRH 23 GRH C5 C18 C 0 1 Y N N 53.069 36.934 14.368 -0.433 -1.373 -1.120 C5 GRH 24 GRH C4 C19 C 0 1 Y N N 52.628 37.981 13.569 0.732 -0.624 -1.030 C4 GRH 25 GRH N7 N2 N 0 1 N N N 52.156 39.076 14.113 1.959 -1.190 -1.398 N7 GRH 26 GRH C8 C20 C 0 1 N N N 52.664 39.705 15.193 3.082 -0.860 -0.729 C8 GRH 27 GRH O9 O4 O 0 1 N N N 53.695 39.388 15.782 3.043 -0.015 0.141 O9 GRH 28 GRH C10 C21 C 0 1 N N R 51.820 40.860 15.725 4.384 -1.542 -1.059 C10 GRH 29 GRH H1 H1 H 0 1 N N N 52.145 38.633 11.586 1.587 1.270 -0.503 H1 GRH 30 GRH H2 H2 H 0 1 N N N 51.438 41.717 17.690 3.456 -3.442 -1.469 H2 GRH 31 GRH H3 H3 H 0 1 N N N 51.704 39.940 17.695 5.187 -3.541 -1.068 H3 GRH 32 GRH H4 H4 H 0 1 N N N 53.095 41.056 17.479 3.993 -3.234 0.215 H4 GRH 33 GRH H5 H5 H 0 1 N N N 50.451 41.902 13.615 4.521 -1.609 1.638 H5 GRH 34 GRH H6 H6 H 0 1 N N N 48.167 41.361 12.821 6.303 -0.718 3.084 H6 GRH 35 GRH H7 H7 H 0 1 N N N 46.815 39.669 14.028 8.259 0.395 2.083 H7 GRH 36 GRH H8 H8 H 0 1 N N N 47.744 38.509 16.009 8.432 0.615 -0.363 H8 GRH 37 GRH H9 H9 H 0 1 N N N 50.036 39.025 16.785 6.654 -0.284 -1.809 H9 GRH 38 GRH H10 H10 H 0 1 N N N 55.012 33.562 13.999 -3.661 -0.981 1.515 H10 GRH 39 GRH H11 H11 H 0 1 N N N 52.049 30.613 14.852 -7.210 -1.747 -0.725 H11 GRH 40 GRH H12 H12 H 0 1 N N N 50.820 31.271 12.801 -6.668 0.121 -2.233 H12 GRH 41 GRH H13 H13 H 0 1 N N N 51.685 33.073 11.335 -4.623 1.442 -1.871 H13 GRH 42 GRH H14 H14 H 0 1 N N N 52.234 34.579 9.805 -1.826 3.339 -1.527 H14 GRH 43 GRH H15 H15 H 0 1 N N N 52.942 35.022 8.402 -1.617 4.726 -0.602 H15 GRH 44 GRH H16 H16 H 0 1 N N N 53.907 34.984 14.366 -2.550 -1.397 -0.829 H16 GRH 45 GRH H17 H17 H 0 1 N N N 53.059 37.018 15.445 -0.394 -2.392 -1.475 H17 GRH 46 GRH H18 H18 H 0 1 N N N 51.346 39.482 13.689 2.002 -1.819 -2.135 H18 GRH 47 GRH H19 H19 H 0 1 N N N 52.148 41.810 15.278 4.636 -1.356 -2.103 H19 GRH 48 # # 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 GRH O20 S18 DOUB N N 1 GRH O21 S18 DOUB N N 2 GRH N19 S18 SING N N 3 GRH S18 C2 SING N N 4 GRH C2 C3 DOUB Y N 5 GRH C2 C1 SING Y N 6 GRH O22 C1 SING N N 7 GRH O22 C23 SING N N 8 GRH C3 C4 SING Y N 9 GRH C28 C23 DOUB Y N 10 GRH C28 C27 SING Y N 11 GRH C1 C6 DOUB Y N 12 GRH C23 C24 SING Y N 13 GRH C27 C26 DOUB Y N 14 GRH C4 N7 SING N N 15 GRH C4 C5 DOUB Y N 16 GRH C14 C13 DOUB Y N 17 GRH C14 C15 SING Y N 18 GRH C24 C25 DOUB Y N 19 GRH C6 C5 SING Y N 20 GRH N7 C8 SING N N 21 GRH C13 C12 SING Y N 22 GRH C26 C25 SING Y N 23 GRH C15 C16 DOUB Y N 24 GRH C25 CL1 SING N N 25 GRH C8 C10 SING N N 26 GRH C8 O9 DOUB N N 27 GRH C12 C10 SING N N 28 GRH C12 C17 DOUB Y N 29 GRH C16 C17 SING Y N 30 GRH C10 C11 SING N N 31 GRH C3 H1 SING N N 32 GRH C11 H2 SING N N 33 GRH C11 H3 SING N N 34 GRH C11 H4 SING N N 35 GRH C13 H5 SING N N 36 GRH C14 H6 SING N N 37 GRH C15 H7 SING N N 38 GRH C16 H8 SING N N 39 GRH C17 H9 SING N N 40 GRH C24 H10 SING N N 41 GRH C26 H11 SING N N 42 GRH C27 H12 SING N N 43 GRH C28 H13 SING N N 44 GRH N19 H14 SING N N 45 GRH N19 H15 SING N N 46 GRH C6 H16 SING N N 47 GRH C5 H17 SING N N 48 GRH N7 H18 SING N N 49 GRH C10 H19 SING N N 50 # # 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 GRH InChI InChI 1.03 "InChI=1S/C21H19ClN2O4S/c1-14(15-6-3-2-4-7-15)21(25)24-17-10-11-19(20(13-17)29(23,26)27)28-18-9-5-8-16(22)12-18/h2-14H,1H3,(H,24,25)(H2,23,26,27)/t14-/m1/s1" GRH InChIKey InChI 1.03 QEACKKQHBTVOBS-CQSZACIVSA-N GRH SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)[S](N)(=O)=O)c3ccccc3" GRH SMILES CACTVS 3.385 "C[CH](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)[S](N)(=O)=O)c3ccccc3" GRH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccccc1)C(=O)Nc2ccc(c(c2)S(=O)(=O)N)Oc3cccc(c3)Cl" GRH SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccccc1)C(=O)Nc2ccc(c(c2)S(=O)(=O)N)Oc3cccc(c3)Cl" # _pdbx_chem_comp_identifier.comp_id GRH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GRH "Create component" 2018-10-05 RCSB GRH "Initial release" 2019-12-04 RCSB ##