data_KYV # _chem_comp.id KYV _chem_comp.name "2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H25 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-24 _chem_comp.pdbx_modified_date 2019-08-09 _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 495.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KYV _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 6NRF _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 KYV N1 N1 N 0 1 N N N 23.133 -11.642 6.669 -2.233 2.946 0.128 N1 KYV 1 KYV N3 N2 N 0 1 Y N N 20.104 -14.636 9.493 -6.195 -0.258 -0.100 N3 KYV 2 KYV C3 C1 C 0 1 Y N N 28.891 -2.678 11.214 4.765 -3.628 -1.520 C3 KYV 3 KYV N4 N3 N 0 1 Y N N 21.801 -14.186 10.878 -4.347 -1.409 -0.343 N4 KYV 4 KYV N2 N4 N 0 1 N N N 21.850 -13.199 8.689 -4.114 0.964 -0.420 N2 KYV 5 KYV C8 C2 C 0 1 N N N 27.590 -6.897 7.214 4.248 2.340 -0.439 C8 KYV 6 KYV C9 C3 C 0 1 Y N N 26.477 -7.801 6.942 2.811 2.669 -0.125 C9 KYV 7 KYV O1 O1 O 0 1 N N N 29.574 -4.661 7.147 3.966 0.687 -2.961 O1 KYV 8 KYV C1 C4 C 0 1 Y N N 27.032 -4.231 11.209 5.028 -2.498 0.594 C1 KYV 9 KYV C2 C5 C 0 1 Y N N 27.784 -3.237 11.840 5.030 -3.668 -0.163 C2 KYV 10 KYV C10 C6 C 0 1 Y N N 25.289 -7.882 7.674 2.391 2.727 1.192 C10 KYV 11 KYV C4 C7 C 0 1 Y N N 29.267 -3.089 9.941 4.500 -2.426 -2.145 C4 KYV 12 KYV C5 C8 C 0 1 Y N N 28.531 -4.086 9.301 4.498 -1.244 -1.408 C5 KYV 13 KYV C6 C9 C 0 1 Y N N 28.759 -4.856 8.059 4.263 0.170 -1.737 C6 KYV 14 KYV C7 C10 C 0 1 Y N N 27.741 -5.910 8.101 4.401 0.848 -0.587 C7 KYV 15 KYV C12 C11 C 0 1 Y N N 24.442 -9.613 6.220 0.172 3.274 0.453 C12 KYV 16 KYV C11 C12 C 0 1 Y N N 24.289 -8.772 7.319 1.077 3.029 1.487 C11 KYV 17 KYV O2 O2 O 0 1 N N N 22.858 -10.514 4.757 -1.499 4.450 1.587 O2 KYV 18 KYV C13 C13 C 0 1 N N N 23.402 -10.617 5.834 -1.238 3.597 0.762 C13 KYV 19 KYV C24 C14 C 0 1 N N N 23.777 -11.878 7.971 -1.941 1.971 -0.933 C24 KYV 20 KYV C23 C15 C 0 1 N N N 22.732 -12.082 9.050 -2.688 0.670 -0.618 C23 KYV 21 KYV C16 C16 C 0 1 Y N N 21.250 -14.004 9.649 -4.845 -0.198 -0.294 C16 KYV 22 KYV C22 C17 C 0 1 Y N N 20.937 -14.995 11.590 -5.345 -2.318 -0.184 C22 KYV 23 KYV C21 C18 C 0 1 Y N N 20.963 -15.489 12.889 -5.374 -3.714 -0.154 C21 KYV 24 KYV C20 C19 C 0 1 Y N N 19.907 -16.285 13.310 -6.572 -4.369 0.029 C20 KYV 25 KYV C19 C20 C 0 1 Y N N 18.849 -16.575 12.454 -7.749 -3.653 0.184 C19 KYV 26 KYV C18 C21 C 0 1 Y N N 18.826 -16.076 11.155 -7.737 -2.273 0.157 C18 KYV 27 KYV C17 C22 C 0 1 Y N N 19.884 -15.276 10.720 -6.540 -1.598 -0.026 C17 KYV 28 KYV C15 C23 C 0 1 N N N 21.164 -12.918 7.421 -4.314 1.838 0.746 C15 KYV 29 KYV C14 C24 C 0 1 N N N 22.180 -12.701 6.306 -3.640 3.188 0.483 C14 KYV 30 KYV C25 C25 C 0 1 Y N N 25.613 -9.526 5.476 0.604 3.218 -0.873 C25 KYV 31 KYV C26 C26 C 0 1 Y N N 26.613 -8.638 5.832 1.920 2.916 -1.154 C26 KYV 32 KYV O3 O3 O 0 1 Y N N 26.972 -5.752 9.238 4.696 -0.002 0.417 O3 KYV 33 KYV C27 C27 C 0 1 Y N N 27.449 -4.669 9.953 4.765 -1.269 -0.030 C27 KYV 34 KYV C C28 C 0 1 N N N 25.785 -4.714 11.886 5.311 -2.550 2.041 C KYV 35 KYV O O4 O 0 1 N N N 25.330 -4.095 12.857 5.308 -1.527 2.698 O KYV 36 KYV N N5 N 0 1 N N N 25.191 -5.795 11.387 5.573 -3.731 2.634 N KYV 37 KYV H1 H1 H 0 1 N N N 19.522 -14.655 8.680 -6.799 0.497 -0.024 H1 KYV 38 KYV H2 H2 H 0 1 N N N 29.465 -1.917 11.722 4.770 -4.542 -2.095 H2 KYV 39 KYV H4 H4 H 0 1 N N N 28.426 -7.576 7.437 4.537 2.828 -1.370 H4 KYV 40 KYV H5 H5 H 0 1 N N N 27.766 -6.404 6.246 4.887 2.692 0.370 H5 KYV 41 KYV H6 H6 H 0 1 N N N 27.501 -2.899 12.826 5.240 -4.614 0.313 H6 KYV 42 KYV H7 H7 H 0 1 N N N 25.149 -7.240 8.531 3.092 2.536 1.991 H7 KYV 43 KYV H8 H8 H 0 1 N N N 30.120 -2.641 9.452 4.294 -2.403 -3.205 H8 KYV 44 KYV H10 H10 H 0 1 N N N 23.380 -8.814 7.901 0.750 3.074 2.515 H10 KYV 45 KYV H11 H11 H 0 1 N N N 24.409 -12.776 7.905 -2.277 2.363 -1.894 H11 KYV 46 KYV H12 H12 H 0 1 N N N 24.400 -11.009 8.230 -0.869 1.778 -0.968 H12 KYV 47 KYV H13 H13 H 0 1 N N N 23.232 -12.306 10.004 -2.278 0.226 0.289 H13 KYV 48 KYV H14 H14 H 0 1 N N N 22.134 -11.165 9.156 -2.572 -0.026 -1.449 H14 KYV 49 KYV H15 H15 H 0 1 N N N 21.783 -15.259 13.553 -4.461 -4.278 -0.275 H15 KYV 50 KYV H16 H16 H 0 1 N N N 19.906 -16.684 14.314 -6.595 -5.449 0.052 H16 KYV 51 KYV H17 H17 H 0 1 N N N 18.036 -17.195 12.802 -8.682 -4.178 0.326 H17 KYV 52 KYV H18 H18 H 0 1 N N N 18.003 -16.304 10.494 -8.657 -1.721 0.278 H18 KYV 53 KYV H19 H19 H 0 1 N N N 20.550 -12.012 7.534 -5.381 1.995 0.902 H19 KYV 54 KYV H20 H20 H 0 1 N N N 20.517 -13.769 7.162 -3.882 1.369 1.630 H20 KYV 55 KYV H21 H21 H 0 1 N N N 21.650 -12.410 5.387 -3.690 3.804 1.381 H21 KYV 56 KYV H22 H22 H 0 1 N N N 22.730 -13.637 6.132 -4.143 3.695 -0.341 H22 KYV 57 KYV H23 H23 H 0 1 N N N 25.744 -10.158 4.610 -0.091 3.411 -1.677 H23 KYV 58 KYV H24 H24 H 0 1 N N N 27.515 -8.591 5.241 2.256 2.872 -2.179 H24 KYV 59 KYV H25 H25 H 0 1 N N N 24.345 -6.135 11.798 5.575 -4.547 2.110 H25 KYV 60 KYV H26 H26 H 0 1 N N N 25.590 -6.267 10.601 5.759 -3.765 3.586 H26 KYV 61 KYV H3 H3 H 0 1 N N N 30.122 -3.916 7.365 4.741 0.941 -3.480 H3 KYV 62 # # 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 KYV O2 C13 DOUB N N 1 KYV C25 C26 DOUB Y N 2 KYV C25 C12 SING Y N 3 KYV C26 C9 SING Y N 4 KYV C13 C12 SING N N 5 KYV C13 N1 SING N N 6 KYV C12 C11 DOUB Y N 7 KYV C14 N1 SING N N 8 KYV C14 C15 SING N N 9 KYV N1 C24 SING N N 10 KYV C9 C8 SING N N 11 KYV C9 C10 DOUB Y N 12 KYV O1 C6 SING N N 13 KYV C8 C7 SING N N 14 KYV C11 C10 SING Y N 15 KYV C15 N2 SING N N 16 KYV C24 C23 SING N N 17 KYV C6 C7 DOUB Y N 18 KYV C6 C5 SING Y N 19 KYV C7 O3 SING Y N 20 KYV N2 C23 SING N N 21 KYV N2 C16 SING N N 22 KYV O3 C27 SING Y N 23 KYV C5 C4 DOUB Y N 24 KYV C5 C27 SING Y N 25 KYV N3 C16 SING Y N 26 KYV N3 C17 SING Y N 27 KYV C16 N4 DOUB Y N 28 KYV C4 C3 SING Y N 29 KYV C27 C1 DOUB Y N 30 KYV C17 C18 DOUB Y N 31 KYV C17 C22 SING Y N 32 KYV N4 C22 SING Y N 33 KYV C18 C19 SING Y N 34 KYV C1 C2 SING Y N 35 KYV C1 C SING N N 36 KYV C3 C2 DOUB Y N 37 KYV N C SING N N 38 KYV C22 C21 DOUB Y N 39 KYV C O DOUB N N 40 KYV C19 C20 DOUB Y N 41 KYV C21 C20 SING Y N 42 KYV N3 H1 SING N N 43 KYV C3 H2 SING N N 44 KYV C8 H4 SING N N 45 KYV C8 H5 SING N N 46 KYV C2 H6 SING N N 47 KYV C10 H7 SING N N 48 KYV C4 H8 SING N N 49 KYV C11 H10 SING N N 50 KYV C24 H11 SING N N 51 KYV C24 H12 SING N N 52 KYV C23 H13 SING N N 53 KYV C23 H14 SING N N 54 KYV C21 H15 SING N N 55 KYV C20 H16 SING N N 56 KYV C19 H17 SING N N 57 KYV C18 H18 SING N N 58 KYV C15 H19 SING N N 59 KYV C15 H20 SING N N 60 KYV C14 H21 SING N N 61 KYV C14 H22 SING N N 62 KYV C25 H23 SING N N 63 KYV C26 H24 SING N N 64 KYV N H25 SING N N 65 KYV N H26 SING N N 66 KYV O1 H3 SING N N 67 # # 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 KYV SMILES ACDLabs 12.01 "N3(CCN(c1nc2c(n1)cccc2)CC3)C(c6ccc(Cc5c(O)c4cccc(C(=O)N)c4o5)cc6)=O" KYV InChI InChI 1.03 "InChI=1S/C28H25N5O4/c29-26(35)20-5-3-4-19-24(34)23(37-25(19)20)16-17-8-10-18(11-9-17)27(36)32-12-14-33(15-13-32)28-30-21-6-1-2-7-22(21)31-28/h1-11,34H,12-16H2,(H2,29,35)(H,30,31)" KYV InChIKey InChI 1.03 FHGOQDSWXMEGJF-UHFFFAOYSA-N KYV SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5[nH]c6ccccc6n5)oc12" KYV SMILES CACTVS 3.385 "NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5[nH]c6ccccc6n5)oc12" KYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[nH]c(n2)N3CCN(CC3)C(=O)c4ccc(cc4)Cc5c(c6cccc(c6o5)C(=O)N)O" KYV SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[nH]c(n2)N3CCN(CC3)C(=O)c4ccc(cc4)Cc5c(c6cccc(c6o5)C(=O)N)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 KYV "SYSTEMATIC NAME" ACDLabs 12.01 "2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide" KYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[[4-[4-(1~{H}-benzimidazol-2-yl)piperazin-1-yl]carbonylphenyl]methyl]-3-oxidanyl-1-benzofuran-7-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KYV "Create component" 2019-01-24 RCSB KYV "Modify name" 2019-01-31 RCSB KYV "Initial release" 2019-08-14 RCSB ##