data_MKB # _chem_comp.id MKB _chem_comp.name "6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-16 _chem_comp.pdbx_modified_date 2020-07-24 _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 426.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MKB _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 6T5J _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 MKB C02 C1 C 0 1 N N N -1.220 15.587 -15.799 -3.065 -0.876 1.485 C02 MKB 1 MKB C04 C2 C 0 1 N N N -2.803 15.306 -17.788 -1.782 -1.155 -0.581 C04 MKB 2 MKB C05 C3 C 0 1 N N N -3.944 14.290 -17.826 -0.432 -0.466 -0.812 C05 MKB 3 MKB C07 C4 C 0 1 N N N -4.862 15.184 -15.829 0.414 -1.388 1.387 C07 MKB 4 MKB C08 C5 C 0 1 N N N -3.690 16.226 -15.747 -0.936 -2.077 1.617 C08 MKB 5 MKB C12 C6 C 0 1 Y N N -6.473 12.489 -17.333 3.172 -0.510 -0.762 C12 MKB 6 MKB C13 C7 C 0 1 Y N N -6.281 11.541 -18.344 3.245 0.426 -1.779 C13 MKB 7 MKB C14 C8 C 0 1 Y N N -6.133 10.174 -18.113 4.199 1.425 -1.737 C14 MKB 8 MKB C15 C9 C 0 1 Y N N -6.165 9.723 -16.806 5.083 1.489 -0.672 C15 MKB 9 MKB C17 C10 C 0 1 N N N -6.162 8.625 -14.852 6.652 1.932 0.823 C17 MKB 10 MKB C20 C11 C 0 1 Y N N -6.344 10.654 -15.743 5.010 0.547 0.354 C20 MKB 11 MKB C21 C12 C 0 1 Y N N -6.498 12.011 -16.005 4.050 -0.452 0.303 C21 MKB 12 MKB C22 C13 C 0 1 Y N N -0.885 16.020 -14.369 -4.151 -0.259 0.697 C22 MKB 13 MKB C23 C14 C 0 1 Y N N -0.235 15.132 -13.474 -4.569 -0.850 -0.504 C23 MKB 14 MKB C24 C15 C 0 1 Y N N 0.089 15.496 -12.178 -5.569 -0.292 -1.242 C24 MKB 15 MKB C25 C16 C 0 1 Y N N -0.206 16.793 -11.707 -6.192 0.877 -0.811 C25 MKB 16 MKB C27 C17 C 0 1 Y N N -0.484 18.734 -10.516 -7.446 2.715 -0.501 C27 MKB 17 MKB C28 C18 C 0 1 Y N N -1.008 18.949 -11.773 -6.622 2.671 0.557 C28 MKB 18 MKB C29 C19 C 0 1 Y N N -0.852 17.728 -12.569 -5.782 1.481 0.394 C29 MKB 19 MKB C30 C20 C 0 1 Y N N -1.168 17.307 -13.888 -4.762 0.906 1.149 C30 MKB 20 MKB N03 N1 N 0 1 N N N -2.471 15.708 -16.409 -1.968 -1.352 0.863 N03 MKB 21 MKB N06 N2 N 0 1 N N N -5.171 14.847 -17.249 0.600 -1.191 -0.058 N06 MKB 22 MKB N16 N3 N 0 1 N N N -6.043 8.459 -16.213 6.130 2.351 -0.347 N16 MKB 23 MKB N26 N4 N 0 1 Y N N 0.019 17.403 -10.468 -7.203 1.651 -1.327 N26 MKB 24 MKB O01 O1 O 0 1 N N N -0.336 15.108 -16.506 -3.159 -0.951 2.694 O01 MKB 25 MKB O10 O2 O 0 1 N N N -6.776 14.367 -19.074 1.598 -1.932 -2.190 O10 MKB 26 MKB O11 O3 O 0 1 N N N -7.610 14.810 -16.847 2.434 -2.842 -0.017 O11 MKB 27 MKB O18 O4 O 0 1 N N N -6.110 7.746 -14.025 7.583 2.455 1.404 O18 MKB 28 MKB O19 O5 O 0 1 N N N -6.348 9.962 -14.550 5.983 0.849 1.249 O19 MKB 29 MKB S09 S1 S 0 1 N N N -6.622 14.190 -17.671 1.948 -1.776 -0.821 S09 MKB 30 MKB H1 H1 H 0 1 N N N -1.912 14.858 -18.252 -2.584 -0.528 -0.971 H1 MKB 31 MKB H2 H2 H 0 1 N N N -3.103 16.199 -18.356 -1.794 -2.121 -1.087 H2 MKB 32 MKB H3 H3 H 0 1 N N N -4.136 14.006 -18.871 -0.189 -0.484 -1.875 H3 MKB 33 MKB H4 H4 H 0 1 N N N -3.650 13.399 -17.252 -0.483 0.565 -0.464 H4 MKB 34 MKB H5 H5 H 0 1 N N N -5.759 15.611 -15.356 0.423 -0.422 1.892 H5 MKB 35 MKB H6 H6 H 0 1 N N N -4.568 14.268 -15.296 1.216 -2.014 1.779 H6 MKB 36 MKB H7 H7 H 0 1 N N N -3.465 16.432 -14.690 -0.885 -3.109 1.269 H7 MKB 37 MKB H8 H8 H 0 1 N N N -4.001 17.157 -16.244 -1.178 -2.062 2.680 H8 MKB 38 MKB H9 H9 H 0 1 N N N -6.245 11.889 -19.366 2.556 0.375 -2.608 H9 MKB 39 MKB H10 H10 H 0 1 N N N -5.997 9.485 -18.934 4.255 2.153 -2.532 H10 MKB 40 MKB H11 H11 H 0 1 N N N -6.638 12.703 -15.188 3.989 -1.184 1.094 H11 MKB 41 MKB H12 H12 H 0 1 N N N 0.016 14.138 -13.815 -4.093 -1.757 -0.847 H12 MKB 42 MKB H13 H13 H 0 1 N N N 0.570 14.784 -11.524 -5.881 -0.758 -2.166 H13 MKB 43 MKB H14 H14 H 0 1 N N N -0.459 19.451 -9.708 -8.191 3.477 -0.674 H14 MKB 44 MKB H15 H15 H 0 1 N N N -1.460 19.868 -12.116 -6.584 3.378 1.373 H15 MKB 45 MKB H16 H16 H 0 1 N N N -1.649 18.011 -14.552 -4.446 1.363 2.076 H16 MKB 46 MKB H17 H17 H 0 1 N N N -5.896 7.594 -16.692 6.429 3.112 -0.868 H17 MKB 47 MKB H18 H18 H 0 1 N N N 0.460 16.975 -9.679 -7.674 1.471 -2.155 H18 MKB 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 MKB O10 S09 DOUB N N 1 MKB C13 C14 DOUB Y N 2 MKB C13 C12 SING Y N 3 MKB C14 C15 SING Y N 4 MKB C05 C04 SING N N 5 MKB C05 N06 SING N N 6 MKB C04 N03 SING N N 7 MKB S09 C12 SING N N 8 MKB S09 N06 SING N N 9 MKB S09 O11 DOUB N N 10 MKB C12 C21 DOUB Y N 11 MKB N06 C07 SING N N 12 MKB C15 N16 SING N N 13 MKB C15 C20 DOUB Y N 14 MKB O01 C02 DOUB N N 15 MKB N03 C02 SING N N 16 MKB N03 C08 SING N N 17 MKB N16 C17 SING N N 18 MKB C21 C20 SING Y N 19 MKB C07 C08 SING N N 20 MKB C02 C22 SING N N 21 MKB C20 O19 SING N N 22 MKB C17 O19 SING N N 23 MKB C17 O18 DOUB N N 24 MKB C22 C30 DOUB Y N 25 MKB C22 C23 SING Y N 26 MKB C30 C29 SING Y N 27 MKB C23 C24 DOUB Y N 28 MKB C29 C28 SING Y N 29 MKB C29 C25 DOUB Y N 30 MKB C24 C25 SING Y N 31 MKB C28 C27 DOUB Y N 32 MKB C25 N26 SING Y N 33 MKB C27 N26 SING Y N 34 MKB C04 H1 SING N N 35 MKB C04 H2 SING N N 36 MKB C05 H3 SING N N 37 MKB C05 H4 SING N N 38 MKB C07 H5 SING N N 39 MKB C07 H6 SING N N 40 MKB C08 H7 SING N N 41 MKB C08 H8 SING N N 42 MKB C13 H9 SING N N 43 MKB C14 H10 SING N N 44 MKB C21 H11 SING N N 45 MKB C23 H12 SING N N 46 MKB C24 H13 SING N N 47 MKB C27 H14 SING N N 48 MKB C28 H15 SING N N 49 MKB C30 H16 SING N N 50 MKB N16 H17 SING N N 51 MKB N26 H18 SING N N 52 # # 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 MKB InChI InChI 1.03 "InChI=1S/C20H18N4O5S/c25-19(14-1-3-16-13(11-14)5-6-21-16)23-7-9-24(10-8-23)30(27,28)15-2-4-17-18(12-15)29-20(26)22-17/h1-6,11-12,21H,7-10H2,(H,22,26)" MKB InChIKey InChI 1.03 HNCVDRFFJZJQRW-UHFFFAOYSA-N MKB SMILES_CANONICAL CACTVS 3.385 "O=C1Nc2ccc(cc2O1)[S](=O)(=O)N3CCN(CC3)C(=O)c4ccc5[nH]ccc5c4" MKB SMILES CACTVS 3.385 "O=C1Nc2ccc(cc2O1)[S](=O)(=O)N3CCN(CC3)C(=O)c4ccc5[nH]ccc5c4" MKB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc[nH]2)cc1C(=O)N3CCN(CC3)S(=O)(=O)c4ccc5c(c4)OC(=O)N5" MKB SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc[nH]2)cc1C(=O)N3CCN(CC3)S(=O)(=O)c4ccc5c(c4)OC(=O)N5" # _pdbx_chem_comp_identifier.comp_id MKB _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 "6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MKB "Create component" 2019-10-16 EBI MKB "Initial release" 2020-07-29 RCSB ##