data_L68 # _chem_comp.id L68 _chem_comp.name "2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-prop-1-enyl]-4-(1-methylpyrazol-4-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H16 F2 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-23 _chem_comp.pdbx_modified_date 2019-11-22 _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 434.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L68 _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 6SC9 _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 L68 C10 C1 C 0 1 Y N N -44.049 58.950 68.478 3.653 1.992 -0.256 C10 L68 1 L68 C13 C2 C 0 1 N N N -43.496 60.184 69.141 3.784 3.444 -0.479 C13 L68 2 L68 C15 C3 C 0 1 N N N -46.859 60.326 66.318 0.262 2.149 0.936 C15 L68 3 L68 C21 C4 C 0 1 Y N N -46.820 63.030 68.277 -2.017 -0.365 -0.820 C21 L68 4 L68 C22 C5 C 0 1 Y N N -46.300 63.799 69.310 -3.348 -0.721 -0.859 C22 L68 5 L68 C24 C6 C 0 1 Y N N -46.452 61.950 70.891 -3.883 1.081 0.661 C24 L68 6 L68 C28 C7 C 0 1 Y N N -45.560 64.128 71.666 -5.718 -0.389 -0.165 C28 L68 7 L68 C01 C8 C 0 1 Y N N -45.965 55.257 65.297 4.076 -3.178 -0.175 C01 L68 8 L68 C04 C9 C 0 1 Y N N -45.654 54.128 67.223 2.335 -2.857 1.194 C04 L68 9 L68 C05 C10 C 0 1 Y N N -45.544 55.374 66.614 3.286 -2.211 0.379 C05 L68 10 L68 C06 C11 C 0 1 N N N -46.850 53.216 63.982 4.197 -5.678 -0.075 C06 L68 11 L68 C07 C12 C 0 1 Y N N -45.047 56.626 67.251 3.407 -0.749 0.162 C07 L68 12 L68 C08 C13 C 0 1 Y N N -45.436 57.862 66.745 2.456 0.113 0.701 C08 L68 13 L68 C09 C14 C 0 1 Y N N -44.976 59.036 67.320 2.574 1.487 0.502 C09 L68 14 L68 C11 C15 C 0 1 Y N N -43.677 57.690 68.951 4.591 1.113 -0.798 C11 L68 15 L68 C12 C16 C 0 1 Y N N -44.176 56.545 68.333 4.469 -0.243 -0.591 C12 L68 16 L68 C14 C17 C 0 1 N N N -45.390 60.368 66.739 1.580 2.406 1.077 C14 L68 17 L68 C16 C18 C 0 1 N N N -47.753 60.743 67.470 -0.186 1.107 0.009 C16 L68 18 L68 C19 C19 C 0 1 Y N N -47.189 61.620 68.550 -1.608 0.723 -0.036 C19 L68 19 L68 C23 C20 C 0 1 Y N N -46.122 63.269 70.588 -4.287 -0.002 -0.120 C23 L68 20 L68 C25 C21 C 0 1 Y N N -46.977 61.102 69.925 -2.554 1.443 0.706 C25 L68 21 L68 C29 C22 C 0 1 Y N N -45.324 63.736 72.978 -6.741 0.222 0.503 C29 L68 22 L68 C32 C23 C 0 1 Y N N -45.170 65.452 71.536 -6.271 -1.449 -0.910 C32 L68 23 L68 F26 F1 F 0 1 N N N -46.985 63.550 67.048 -1.107 -1.066 -1.531 F26 L68 24 L68 F27 F2 F 0 1 N N N -47.290 59.833 70.243 -2.164 2.492 1.462 F27 L68 25 L68 N02 N1 N 0 1 Y N N -46.317 53.983 65.137 3.634 -4.370 0.270 N02 L68 26 L68 N03 N2 N 0 1 Y N N -46.137 53.251 66.315 2.545 -4.144 1.120 N03 L68 27 L68 N30 N3 N 0 1 Y N N -44.806 64.794 73.637 -7.877 -0.432 0.193 N30 L68 28 L68 N31 N4 N 0 1 Y N N -44.710 65.866 72.736 -7.559 -1.467 -0.695 N31 L68 29 L68 O17 O1 O 0 1 N N N -43.429 60.215 70.388 4.870 3.933 -1.110 O17 L68 30 L68 O18 O2 O 0 1 N N N -43.097 61.137 68.434 2.914 4.199 -0.093 O18 L68 31 L68 O20 O3 O 0 1 N N N -48.916 60.380 67.517 0.616 0.559 -0.725 O20 L68 32 L68 H1 H1 H 0 1 N N N -47.211 60.040 65.338 -0.461 2.712 1.507 H1 L68 33 L68 H3 H3 H 0 1 N N N -46.028 64.827 69.120 -3.664 -1.559 -1.464 H3 L68 34 L68 H4 H4 H 0 1 N N N -46.297 61.581 71.894 -4.613 1.636 1.232 H4 L68 35 L68 H5 H5 H 0 1 N N N -46.000 56.040 64.554 4.902 -3.016 -0.851 H5 L68 36 L68 H6 H6 H 0 1 N N N -45.397 53.900 68.247 1.562 -2.372 1.773 H6 L68 37 L68 H7 H7 H 0 1 N N N -47.012 52.169 64.279 4.975 -5.939 0.642 H7 L68 38 L68 H8 H8 H 0 1 N N N -47.805 53.657 63.659 3.409 -6.431 -0.047 H8 L68 39 L68 H9 H9 H 0 1 N N N -46.129 53.254 63.152 4.624 -5.636 -1.077 H9 L68 40 L68 H10 H10 H 0 1 N N N -46.103 57.907 65.896 1.631 -0.282 1.275 H10 L68 41 L68 H11 H11 H 0 1 N N N -43.005 57.603 69.792 5.415 1.497 -1.382 H11 L68 42 L68 H12 H12 H 0 1 N N N -43.880 55.574 68.702 5.203 -0.918 -1.005 H12 L68 43 L68 H13 H13 H 0 1 N N N -44.742 61.226 66.636 1.904 3.286 1.613 H13 L68 44 L68 H15 H15 H 0 1 N N N -45.520 62.760 73.396 -6.655 1.074 1.161 H15 L68 45 L68 H16 H16 H 0 1 N N N -45.224 66.046 70.636 -5.725 -2.129 -1.548 H16 L68 46 L68 H17 H17 H 0 1 N N N -44.537 64.811 74.600 -8.764 -0.219 0.523 H17 L68 47 L68 H18 H18 H 0 1 N N N -43.046 61.039 70.665 4.912 4.891 -1.233 H18 L68 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 L68 C06 N02 SING N N 1 L68 N02 C01 SING Y N 2 L68 N02 N03 SING Y N 3 L68 C01 C05 DOUB Y N 4 L68 N03 C04 DOUB Y N 5 L68 C15 C14 DOUB N E 6 L68 C15 C16 SING N N 7 L68 C05 C04 SING Y N 8 L68 C05 C07 SING N N 9 L68 C14 C09 SING N N 10 L68 C08 C07 DOUB Y N 11 L68 C08 C09 SING Y N 12 L68 F26 C21 SING N N 13 L68 C07 C12 SING Y N 14 L68 C09 C10 DOUB Y N 15 L68 C16 O20 DOUB N N 16 L68 C16 C19 SING N N 17 L68 C21 C19 DOUB Y N 18 L68 C21 C22 SING Y N 19 L68 C12 C11 DOUB Y N 20 L68 O18 C13 DOUB N N 21 L68 C10 C11 SING Y N 22 L68 C10 C13 SING N N 23 L68 C19 C25 SING Y N 24 L68 C13 O17 SING N N 25 L68 C22 C23 DOUB Y N 26 L68 C25 F27 SING N N 27 L68 C25 C24 DOUB Y N 28 L68 C23 C24 SING Y N 29 L68 C23 C28 SING N N 30 L68 C32 C28 SING Y N 31 L68 C32 N31 DOUB Y N 32 L68 C28 C29 DOUB Y N 33 L68 N31 N30 SING Y N 34 L68 C29 N30 SING Y N 35 L68 C15 H1 SING N N 36 L68 C22 H3 SING N N 37 L68 C24 H4 SING N N 38 L68 C01 H5 SING N N 39 L68 C04 H6 SING N N 40 L68 C06 H7 SING N N 41 L68 C06 H8 SING N N 42 L68 C06 H9 SING N N 43 L68 C08 H10 SING N N 44 L68 C11 H11 SING N N 45 L68 C12 H12 SING N N 46 L68 C14 H13 SING N N 47 L68 C29 H15 SING N N 48 L68 C32 H16 SING N N 49 L68 N30 H17 SING N N 50 L68 O17 H18 SING N N 51 # # 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 L68 InChI InChI 1.03 "InChI=1S/C23H16F2N4O3/c1-29-12-17(11-28-29)13-2-4-18(23(31)32)14(6-13)3-5-21(30)22-19(24)7-15(8-20(22)25)16-9-26-27-10-16/h2-12H,1H3,(H,26,27)(H,31,32)/b5-3+" L68 InChIKey InChI 1.03 UMAKCENGRSEXNB-HWKANZROSA-N L68 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc(C(O)=O)c(/C=C/C(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2" L68 SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc(C(O)=O)c(C=CC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2" L68 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2ccc(c(c2)C=CC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O" L68 SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2ccc(c(c2)C=CC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O" # _pdbx_chem_comp_identifier.comp_id L68 _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 "2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-prop-1-enyl]-4-(1-methylpyrazol-4-yl)benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L68 "Create component" 2019-07-23 EBI L68 "Initial release" 2019-11-27 RCSB ##