data_JTN # _chem_comp.id JTN _chem_comp.name "1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl2 F O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-27 _chem_comp.pdbx_modified_date 2019-09-06 _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 325.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JTN _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 6R66 _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 JTN CAP C1 C 0 1 N N N 43.952 1.058 1.303 -4.899 1.363 1.301 CAP JTN 1 JTN CAT C2 C 0 1 N N N 42.614 1.326 1.515 -4.901 -0.079 1.814 CAT JTN 2 JTN CAQ C3 C 0 1 N N N 43.106 -0.033 1.898 -4.263 0.252 0.463 CAQ JTN 3 JTN CAR C4 C 0 1 N N N 42.440 -1.130 1.042 -4.995 -0.189 -0.779 CAR JTN 4 JTN OAS O1 O 0 1 N N N 41.852 -2.062 1.645 -4.482 -1.160 -1.551 OAS JTN 5 JTN OAU O2 O 0 1 N N N 42.542 -0.998 -0.200 -6.043 0.331 -1.079 OAU JTN 6 JTN CAN C5 C 0 1 Y N N 43.056 -0.184 3.307 -2.759 0.219 0.377 CAN JTN 7 JTN CAO C6 C 0 1 Y N N 42.217 0.685 3.974 -2.133 -0.764 -0.367 CAO JTN 8 JTN CAK C7 C 0 1 Y N N 42.095 0.633 5.340 -0.753 -0.798 -0.449 CAK JTN 9 JTN FAL F1 F 0 1 N N N 41.193 1.568 5.988 -0.141 -1.758 -1.176 FAL JTN 10 JTN CAM C8 C 0 1 Y N N 43.797 -1.125 4.040 -2.010 1.177 1.038 CAM JTN 11 JTN CAI C9 C 0 1 Y N N 43.675 -1.187 5.445 -0.632 1.153 0.963 CAI JTN 12 JTN CAJ C10 C 0 1 Y N N 42.821 -0.298 6.086 0.006 0.162 0.221 CAJ JTN 13 JTN CAG C11 C 0 1 Y N N 42.605 -0.246 7.442 1.487 0.132 0.138 CAG JTN 14 JTN CAH C12 C 0 1 Y N N 42.216 -1.340 8.211 2.177 -1.054 0.382 CAH JTN 15 JTN CAD C13 C 0 1 Y N N 41.990 -1.163 9.577 3.556 -1.077 0.303 CAD JTN 16 JTN CL1 CL1 CL 0 0 N N N 41.477 -2.568 10.601 4.417 -2.553 0.608 CL1 JTN 17 JTN CAC C14 C 0 1 Y N N 42.147 0.070 10.169 4.252 0.075 -0.019 CAC JTN 18 JTN CAB C15 C 0 1 Y N N 42.524 1.132 9.383 3.572 1.255 -0.263 CAB JTN 19 JTN CL2 CL2 CL 0 0 N N N 42.732 2.655 10.039 4.452 2.696 -0.666 CL2 JTN 20 JTN CAF C16 C 0 1 Y N N 42.750 0.980 8.045 2.193 1.288 -0.192 CAF JTN 21 JTN H1 H1 H 0 1 N N N 44.329 0.954 0.275 -5.847 1.775 0.954 H1 JTN 22 JTN H2 H2 H 0 1 N N N 44.711 1.557 1.923 -4.229 2.070 1.789 H2 JTN 23 JTN H3 H3 H 0 1 N N N 42.322 2.038 2.301 -4.233 -0.319 2.640 H3 JTN 24 JTN H4 H4 H 0 1 N N N 41.940 1.435 0.653 -5.850 -0.615 1.804 H4 JTN 25 JTN H5 H5 H 0 1 N N N 41.486 -2.668 1.012 -4.988 -1.409 -2.337 H5 JTN 26 JTN H6 H6 H 0 1 N N N 41.650 1.414 3.415 -2.723 -1.506 -0.884 H6 JTN 27 JTN H7 H7 H 0 1 N N N 44.462 -1.804 3.527 -2.506 1.945 1.614 H7 JTN 28 JTN H8 H8 H 0 1 N N N 44.237 -1.914 6.013 -0.050 1.902 1.480 H8 JTN 29 JTN H9 H9 H 0 1 N N N 42.091 -2.312 7.757 1.634 -1.953 0.634 H9 JTN 30 JTN H10 H10 H 0 1 N N N 41.978 0.200 11.228 5.330 0.053 -0.080 H10 JTN 31 JTN H11 H11 H 0 1 N N N 43.046 1.834 7.454 1.662 2.208 -0.386 H11 JTN 32 # # 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 JTN OAU CAR DOUB N N 1 JTN CAR OAS SING N N 2 JTN CAR CAQ SING N N 3 JTN CAP CAT SING N N 4 JTN CAP CAQ SING N N 5 JTN CAT CAQ SING N N 6 JTN CAQ CAN SING N N 7 JTN CAN CAO DOUB Y N 8 JTN CAN CAM SING Y N 9 JTN CAO CAK SING Y N 10 JTN CAM CAI DOUB Y N 11 JTN CAK FAL SING N N 12 JTN CAK CAJ DOUB Y N 13 JTN CAI CAJ SING Y N 14 JTN CAJ CAG SING N N 15 JTN CAG CAF DOUB Y N 16 JTN CAG CAH SING Y N 17 JTN CAF CAB SING Y N 18 JTN CAH CAD DOUB Y N 19 JTN CAB CL2 SING N N 20 JTN CAB CAC DOUB Y N 21 JTN CAD CAC SING Y N 22 JTN CAD CL1 SING N N 23 JTN CAP H1 SING N N 24 JTN CAP H2 SING N N 25 JTN CAT H3 SING N N 26 JTN CAT H4 SING N N 27 JTN OAS H5 SING N N 28 JTN CAO H6 SING N N 29 JTN CAM H7 SING N N 30 JTN CAI H8 SING N N 31 JTN CAH H9 SING N N 32 JTN CAC H10 SING N N 33 JTN CAF H11 SING N N 34 # # 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 JTN InChI InChI 1.03 "InChI=1S/C16H11Cl2FO2/c17-11-5-9(6-12(18)8-11)13-2-1-10(7-14(13)19)16(3-4-16)15(20)21/h1-2,5-8H,3-4H2,(H,20,21)" JTN InChIKey InChI 1.03 DFJGLZRYGZSQOR-UHFFFAOYSA-N JTN SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3" JTN SMILES CACTVS 3.385 "OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3" JTN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C2(CC2)C(=O)O)F)c3cc(cc(c3)Cl)Cl" JTN SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C2(CC2)C(=O)O)F)c3cc(cc(c3)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id JTN _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 "1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic 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 JTN "Create component" 2019-03-27 RCSB JTN "Initial release" 2019-09-11 RCSB ##