data_7VL # _chem_comp.id 7VL _chem_comp.name "4-(7-chloranylquinolin-4-yl)-2-methyl-phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-19 _chem_comp.pdbx_modified_date 2018-06-29 _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 269.726 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7VL _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 5WZ0 _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 7VL C10 C1 C 0 1 Y N N 58.962 -26.774 32.926 2.924 1.463 -1.070 C10 7VL 1 7VL C11 C2 C 0 1 N N N 59.460 -28.089 29.384 4.945 -0.428 1.516 C11 7VL 2 7VL C12 C3 C 0 1 Y N N 60.285 -29.908 35.547 -1.008 0.952 0.038 C12 7VL 3 7VL C13 C4 C 0 1 Y N N 60.089 -30.573 36.745 -2.225 1.552 0.161 C13 7VL 4 7VL C14 C5 C 0 1 Y N N 62.399 -31.257 36.853 -3.356 -0.561 0.049 C14 7VL 5 7VL C15 C6 C 0 1 Y N N 61.122 -31.242 37.388 -3.396 0.796 0.166 C15 7VL 6 7VL C1 C7 C 0 1 Y N N 62.640 -30.591 35.658 -2.119 -1.212 -0.092 C1 7VL 7 7VL C2 C8 C 0 1 Y N N 61.827 -29.164 33.694 0.316 -1.103 -0.221 C2 7VL 8 7VL C3 C9 C 0 1 Y N N 63.142 -29.217 33.235 0.306 -2.487 -0.345 C3 7VL 9 7VL C4 C10 C 0 1 Y N N 64.110 -29.916 33.955 -0.905 -3.168 -0.337 C4 7VL 10 7VL C5 C11 C 0 1 Y N N 60.774 -28.398 32.931 1.587 -0.344 -0.227 C5 7VL 11 7VL C6 C12 C 0 1 Y N N 60.622 -28.592 31.556 2.636 -0.731 0.609 C6 7VL 12 7VL C7 C13 C 0 1 Y N N 59.656 -27.896 30.850 3.814 -0.015 0.609 C7 7VL 13 7VL C8 C14 C 0 1 Y N N 58.798 -26.938 31.550 3.964 1.079 -0.233 C8 7VL 14 7VL C9 C15 C 0 1 Y N N 59.946 -27.485 33.605 1.740 0.759 -1.067 C9 7VL 15 7VL CL CL1 CL 0 0 N N N 60.695 -32.083 38.918 -4.929 1.596 0.325 CL 7VL 16 7VL C C16 C 0 1 Y N N 61.536 -29.888 34.967 -0.931 -0.441 -0.091 C 7VL 17 7VL N N1 N 0 1 Y N N 63.865 -30.566 35.108 -2.051 -2.543 -0.209 N 7VL 18 7VL O O1 O 0 1 N N N 57.861 -26.262 30.830 5.131 1.774 -0.238 O 7VL 19 7VL H1 H1 H 0 1 N N N 58.322 -26.092 33.466 3.043 2.317 -1.720 H1 7VL 20 7VL H2 H2 H 0 1 N N N 60.097 -27.382 28.832 4.852 0.089 2.471 H2 7VL 21 7VL H3 H3 H 0 1 N N N 59.733 -29.119 29.110 4.904 -1.505 1.681 H3 7VL 22 7VL H4 H4 H 0 1 N N N 58.405 -27.909 29.128 5.896 -0.168 1.052 H4 7VL 23 7VL H5 H5 H 0 1 N N N 59.459 -29.405 35.067 -0.107 1.547 0.035 H5 7VL 24 7VL H6 H6 H 0 1 N N N 59.106 -30.571 37.192 -2.283 2.626 0.255 H6 7VL 25 7VL H7 H7 H 0 1 N N N 63.198 -31.780 37.358 -4.272 -1.133 0.056 H7 7VL 26 7VL H8 H8 H 0 1 N N N 63.412 -28.715 32.318 1.234 -3.029 -0.447 H8 7VL 27 7VL H9 H9 H 0 1 N N N 65.117 -29.937 33.564 -0.902 -4.244 -0.433 H9 7VL 28 7VL H10 H10 H 0 1 N N N 61.263 -29.291 31.040 2.521 -1.585 1.261 H10 7VL 29 7VL H11 H11 H 0 1 N N N 60.075 -27.333 34.666 0.930 1.062 -1.715 H11 7VL 30 7VL H12 H12 H 0 1 N N N 57.379 -25.679 31.405 5.782 1.445 -0.873 H12 7VL 31 # 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 7VL C11 C7 SING N N 1 7VL O C8 SING N N 2 7VL C7 C8 DOUB Y N 3 7VL C7 C6 SING Y N 4 7VL C8 C10 SING Y N 5 7VL C6 C5 DOUB Y N 6 7VL C10 C9 DOUB Y N 7 7VL C5 C9 SING Y N 8 7VL C5 C2 SING N N 9 7VL C3 C2 DOUB Y N 10 7VL C3 C4 SING Y N 11 7VL C2 C SING Y N 12 7VL C4 N DOUB Y N 13 7VL C C12 DOUB Y N 14 7VL C C1 SING Y N 15 7VL N C1 SING Y N 16 7VL C12 C13 SING Y N 17 7VL C1 C14 DOUB Y N 18 7VL C13 C15 DOUB Y N 19 7VL C14 C15 SING Y N 20 7VL C15 CL SING N N 21 7VL C10 H1 SING N N 22 7VL C11 H2 SING N N 23 7VL C11 H3 SING N N 24 7VL C11 H4 SING N N 25 7VL C12 H5 SING N N 26 7VL C13 H6 SING N N 27 7VL C14 H7 SING N N 28 7VL C3 H8 SING N N 29 7VL C4 H9 SING N N 30 7VL C6 H10 SING N N 31 7VL C9 H11 SING N N 32 7VL O H12 SING N N 33 # 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 7VL InChI InChI 1.03 "InChI=1S/C16H12ClNO/c1-10-8-11(2-5-16(10)19)13-6-7-18-15-9-12(17)3-4-14(13)15/h2-9,19H,1H3" 7VL InChIKey InChI 1.03 VBXAMTUJCKJXCI-UHFFFAOYSA-N 7VL SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1O)c2ccnc3cc(Cl)ccc23" 7VL SMILES CACTVS 3.385 "Cc1cc(ccc1O)c2ccnc3cc(Cl)ccc23" 7VL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1O)c2ccnc3c2ccc(c3)Cl" 7VL SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1O)c2ccnc3c2ccc(c3)Cl" # 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 7VL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(7-chloranylquinolin-4-yl)-2-methyl-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7VL "Create component" 2017-01-19 PDBJ 7VL "Initial release" 2018-07-04 RCSB #