data_DL0 # _chem_comp.id DL0 _chem_comp.name "6-chloranyl-3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H19 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-09 _chem_comp.pdbx_modified_date 2020-03-27 _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 414.884 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DL0 _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 6KO1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DL0 C12 C1 C 0 1 N N N 20.971 3.472 -21.147 0.081 1.262 -0.660 C12 DL0 1 DL0 C13 C2 C 0 1 N N N 21.117 4.989 -21.225 0.759 1.007 0.687 C13 DL0 2 DL0 C14 C3 C 0 1 Y N N 22.189 5.389 -22.178 2.241 0.828 0.477 C14 DL0 3 DL0 C20 C4 C 0 1 Y N N 24.812 6.346 -25.729 6.568 -0.307 -0.238 C20 DL0 4 DL0 O11 O1 O 0 1 N N N 20.591 3.672 -18.353 -1.819 -0.824 -0.512 O11 DL0 5 DL0 C10 C5 C 0 1 N N N 19.635 3.249 -19.004 -2.255 0.308 -0.391 C10 DL0 6 DL0 C9 C6 C 0 1 N N N 19.713 3.010 -20.459 -1.401 1.441 -0.451 C9 DL0 7 DL0 C8 C7 C 0 1 N N N 18.693 2.420 -21.064 -1.922 2.674 -0.319 C8 DL0 8 DL0 O7 O2 O 0 1 N N N 17.543 1.985 -20.475 -3.227 2.894 -0.130 O7 DL0 9 DL0 C4 C8 C 0 1 Y N N 17.401 2.188 -19.123 -4.126 1.890 -0.058 C4 DL0 10 DL0 C5 C9 C 0 1 Y N N 18.375 2.826 -18.365 -3.695 0.560 -0.183 C5 DL0 11 DL0 C6 C10 C 0 1 Y N N 18.150 3.023 -17.008 -4.614 -0.485 -0.116 C6 DL0 12 DL0 C3 C11 C 0 1 Y N N 16.237 1.693 -18.546 -5.476 2.153 0.139 C3 DL0 13 DL0 C2 C12 C 0 1 Y N N 16.042 1.860 -17.185 -6.376 1.110 0.209 C2 DL0 14 DL0 C1 C13 C 0 1 Y N N 16.996 2.529 -16.440 -5.950 -0.204 0.079 C1 DL0 15 DL0 CL CL1 CL 0 0 N N N 16.773 2.694 -14.720 -7.102 -1.499 0.163 CL DL0 16 DL0 N15 N1 N 0 1 Y N N 21.922 5.944 -23.411 2.857 -0.362 0.231 N15 DL0 17 DL0 C16 C14 C 0 1 Y N N 23.133 6.005 -24.093 4.208 -0.104 0.094 C16 DL0 18 DL0 C19 C15 C 0 1 Y N N 23.478 6.435 -25.358 5.322 -0.892 -0.160 C19 DL0 19 DL0 C21 C16 C 0 1 Y N N 25.783 5.823 -24.869 6.715 1.061 -0.065 C21 DL0 20 DL0 C29 C17 C 0 1 N N N 27.201 5.618 -25.344 8.086 1.682 -0.155 C29 DL0 21 DL0 C22 C18 C 0 1 Y N N 25.402 5.425 -23.595 5.630 1.853 0.187 C22 DL0 22 DL0 C17 C19 C 0 1 Y N N 24.071 5.506 -23.197 4.357 1.283 0.270 C17 DL0 23 DL0 N18 N2 N 0 1 Y N N 23.465 5.137 -22.001 3.118 1.789 0.500 N18 DL0 24 DL0 C23 C20 C 0 1 Y N N 20.686 6.502 -23.894 2.237 -1.615 0.135 C23 DL0 25 DL0 C24 C21 C 0 1 Y N N 20.540 7.882 -23.971 2.242 -2.303 -1.070 C24 DL0 26 DL0 C25 C22 C 0 1 Y N N 19.297 8.426 -24.252 1.629 -3.538 -1.161 C25 DL0 27 DL0 C26 C23 C 0 1 Y N N 18.211 7.605 -24.475 1.011 -4.089 -0.054 C26 DL0 28 DL0 C27 C24 C 0 1 Y N N 18.367 6.231 -24.437 1.005 -3.405 1.149 C27 DL0 29 DL0 C28 C25 C 0 1 Y N N 19.602 5.672 -24.153 1.621 -2.173 1.248 C28 DL0 30 DL0 H1 H1 H 0 1 N N N 20.971 3.072 -22.172 0.495 2.164 -1.110 H1 DL0 31 DL0 H2 H2 H 0 1 N N N 21.834 3.070 -20.596 0.255 0.413 -1.321 H2 DL0 32 DL0 H3 H3 H 0 1 N N N 21.366 5.375 -20.226 0.586 1.855 1.348 H3 DL0 33 DL0 H4 H4 H 0 1 N N N 20.163 5.423 -21.559 0.345 0.105 1.137 H4 DL0 34 DL0 H5 H5 H 0 1 N N N 25.109 6.690 -26.709 7.436 -0.919 -0.436 H5 DL0 35 DL0 H6 H6 H 0 1 N N N 18.781 2.269 -22.130 -1.257 3.524 -0.366 H6 DL0 36 DL0 H7 H7 H 0 1 N N N 18.871 3.557 -16.406 -4.282 -1.508 -0.217 H7 DL0 37 DL0 H8 H8 H 0 1 N N N 15.497 1.187 -19.149 -5.821 3.172 0.236 H8 DL0 38 DL0 H9 H9 H 0 1 N N N 15.153 1.471 -16.710 -7.425 1.319 0.363 H9 DL0 39 DL0 H10 H10 H 0 1 N N N 22.735 6.828 -26.036 5.213 -1.957 -0.296 H10 DL0 40 DL0 H11 H11 H 0 1 N N N 27.797 6.515 -25.120 8.286 1.973 -1.186 H11 DL0 41 DL0 H12 H12 H 0 1 N N N 27.638 4.750 -24.829 8.129 2.562 0.487 H12 DL0 42 DL0 H13 H13 H 0 1 N N N 27.202 5.439 -26.429 8.834 0.959 0.170 H13 DL0 43 DL0 H14 H14 H 0 1 N N N 26.145 5.049 -22.907 5.756 2.917 0.320 H14 DL0 44 DL0 H15 H15 H 0 1 N N N 21.391 8.527 -23.813 2.723 -1.874 -1.936 H15 DL0 45 DL0 H16 H16 H 0 1 N N N 19.178 9.498 -24.297 1.633 -4.074 -2.099 H16 DL0 46 DL0 H17 H17 H 0 1 N N N 17.241 8.034 -24.679 0.529 -5.052 -0.129 H17 DL0 47 DL0 H18 H18 H 0 1 N N N 17.520 5.590 -24.630 0.521 -3.838 2.012 H18 DL0 48 DL0 H19 H19 H 0 1 N N N 19.722 4.599 -24.133 1.615 -1.640 2.187 H19 DL0 49 # # 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 DL0 C20 C19 DOUB Y N 1 DL0 C20 C21 SING Y N 2 DL0 C19 C16 SING Y N 3 DL0 C29 C21 SING N N 4 DL0 C21 C22 DOUB Y N 5 DL0 C26 C27 DOUB Y N 6 DL0 C26 C25 SING Y N 7 DL0 C27 C28 SING Y N 8 DL0 C25 C24 DOUB Y N 9 DL0 C28 C23 DOUB Y N 10 DL0 C16 N15 SING Y N 11 DL0 C16 C17 DOUB Y N 12 DL0 C24 C23 SING Y N 13 DL0 C23 N15 SING N N 14 DL0 C22 C17 SING Y N 15 DL0 N15 C14 SING Y N 16 DL0 C17 N18 SING Y N 17 DL0 C14 N18 DOUB Y N 18 DL0 C14 C13 SING N N 19 DL0 C13 C12 SING N N 20 DL0 C12 C9 SING N N 21 DL0 C8 O7 SING N N 22 DL0 C8 C9 DOUB N N 23 DL0 O7 C4 SING N N 24 DL0 C9 C10 SING N N 25 DL0 C4 C3 DOUB Y N 26 DL0 C4 C5 SING Y N 27 DL0 C10 C5 SING N N 28 DL0 C10 O11 DOUB N N 29 DL0 C3 C2 SING Y N 30 DL0 C5 C6 DOUB Y N 31 DL0 C2 C1 DOUB Y N 32 DL0 C6 C1 SING Y N 33 DL0 C1 CL SING N N 34 DL0 C12 H1 SING N N 35 DL0 C12 H2 SING N N 36 DL0 C13 H3 SING N N 37 DL0 C13 H4 SING N N 38 DL0 C20 H5 SING N N 39 DL0 C8 H6 SING N N 40 DL0 C6 H7 SING N N 41 DL0 C3 H8 SING N N 42 DL0 C2 H9 SING N N 43 DL0 C19 H10 SING N N 44 DL0 C29 H11 SING N N 45 DL0 C29 H12 SING N N 46 DL0 C29 H13 SING N N 47 DL0 C22 H14 SING N N 48 DL0 C24 H15 SING N N 49 DL0 C25 H16 SING N N 50 DL0 C26 H17 SING N N 51 DL0 C27 H18 SING N N 52 DL0 C28 H19 SING N N 53 # # 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 DL0 InChI InChI 1.03 "InChI=1S/C25H19ClN2O2/c1-16-7-10-22-21(13-16)27-24(28(22)19-5-3-2-4-6-19)12-8-17-15-30-23-11-9-18(26)14-20(23)25(17)29/h2-7,9-11,13-15H,8,12H2,1H3" DL0 InChIKey InChI 1.03 UXCWAAKUKNXUNL-UHFFFAOYSA-N DL0 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2n(c(CCC3=COc4ccc(Cl)cc4C3=O)nc2c1)c5ccccc5" DL0 SMILES CACTVS 3.385 "Cc1ccc2n(c(CCC3=COc4ccc(Cl)cc4C3=O)nc2c1)c5ccccc5" DL0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccc(cc5C4=O)Cl" DL0 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccc(cc5C4=O)Cl" # _pdbx_chem_comp_identifier.comp_id DL0 _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-chloranyl-3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-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 DL0 "Create component" 2019-08-09 PDBJ DL0 "Initial release" 2020-04-01 RCSB ##