data_9LK # _chem_comp.id 9LK _chem_comp.name "~{N}-[6-(4-chloranylphenoxy)pyridin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-02 _chem_comp.pdbx_modified_date 2018-06-08 _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 343.764 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9LK _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 5O5H _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 9LK CAA C1 C 0 1 N N N 10.462 -13.612 2.091 7.093 -2.847 0.382 CAA 9LK 1 9LK CAB C2 C 0 1 N N N 6.189 -11.105 2.880 5.955 1.843 -0.952 CAB 9LK 2 9LK CAE C3 C 0 1 Y N N 8.941 -5.332 12.739 -5.570 0.266 -1.160 CAE 9LK 3 9LK CAF C4 C 0 1 Y N N 9.665 -4.713 10.532 -5.282 -0.796 0.970 CAF 9LK 4 9LK CAG C5 C 0 1 Y N N 8.376 -9.433 7.928 0.850 1.583 0.564 CAG 9LK 5 9LK CAH C6 C 0 1 Y N N 9.250 -6.657 12.463 -4.505 1.104 -0.889 CAH 9LK 6 9LK CAI C7 C 0 1 Y N N 9.974 -6.042 10.253 -4.214 0.036 1.243 CAI 9LK 7 9LK CAJ C8 C 0 1 Y N N 8.578 -8.827 9.166 -0.421 2.122 0.655 CAJ 9LK 8 9LK CAK C9 C 0 1 Y N N 10.633 -10.185 7.951 -0.170 -0.547 0.149 CAK 9LK 9 9LK CAQ C10 C 0 1 N N N 8.249 -10.687 5.267 3.305 0.376 -0.161 CAQ 9LK 10 9LK CAR C11 C 0 1 Y N N 9.149 -4.357 11.774 -5.960 -0.682 -0.230 CAR 9LK 11 9LK CAS C12 C 0 1 Y N N 9.413 -12.719 2.748 6.303 -1.598 0.088 CAS 9LK 12 9LK CAT C13 C 0 1 Y N N 9.411 -10.121 7.294 0.976 0.220 0.306 CAT 9LK 13 9LK CAU C14 C 0 1 Y N N 7.606 -11.642 3.116 5.813 0.417 -0.487 CAU 9LK 14 9LK CAV C15 C 0 1 Y N N 9.757 -7.020 11.220 -3.824 0.991 0.314 CAV 9LK 15 9LK CAW C16 C 0 1 Y N N 9.823 -8.899 9.787 -1.522 1.291 0.493 CAW 9LK 16 9LK CAX C17 C 0 1 Y N N 8.426 -11.424 4.158 4.650 -0.208 -0.146 CAX 9LK 17 9LK NAL N1 N 0 1 Y N N 10.819 -9.572 9.196 -1.366 -0.001 0.254 NAL 9LK 18 9LK NAM N2 N 0 1 Y N N 8.213 -12.446 2.241 6.804 -0.467 -0.333 NAM 9LK 19 9LK NAN N3 N 0 1 N N N 9.319 -10.751 6.102 2.243 -0.369 0.205 NAN 9LK 20 9LK OAC O1 O 0 1 N N N 7.230 -10.020 5.448 3.147 1.533 -0.504 OAC 9LK 21 9LK OAO O2 O 0 1 N N N 10.055 -8.335 11.010 -2.773 1.810 0.580 OAO 9LK 22 9LK OAP O3 O 0 1 Y N N 9.584 -12.121 3.923 4.978 -1.473 0.210 OAP 9LK 23 9LK CL CL1 CL 0 0 N N N 8.765 -2.705 12.128 -7.302 -1.729 -0.570 CL 9LK 24 9LK H1 H1 H 0 1 N N N 10.073 -13.994 1.136 6.417 -3.635 0.712 H1 9LK 25 9LK H2 H2 H 0 1 N N N 11.377 -13.029 1.907 7.614 -3.168 -0.520 H2 9LK 26 9LK H3 H3 H 0 1 N N N 10.693 -14.457 2.757 7.820 -2.640 1.168 H3 9LK 27 9LK H4 H4 H 0 1 N N N 5.807 -11.486 1.922 6.110 2.493 -0.091 H4 9LK 28 9LK H5 H5 H 0 1 N N N 5.530 -11.438 3.696 6.808 1.923 -1.626 H5 9LK 29 9LK H6 H6 H 0 1 N N N 6.213 -10.006 2.854 5.049 2.146 -1.477 H6 9LK 30 9LK H7 H7 H 0 1 N N N 8.539 -5.060 13.704 -6.100 0.353 -2.097 H7 9LK 31 9LK H8 H8 H 0 1 N N N 9.827 -3.955 9.780 -5.588 -1.536 1.695 H8 9LK 32 9LK H9 H9 H 0 1 N N N 7.408 -9.370 7.454 1.724 2.206 0.686 H9 9LK 33 9LK H10 H10 H 0 1 N N N 9.095 -7.412 13.220 -4.204 1.845 -1.614 H10 9LK 34 9LK H11 H11 H 0 1 N N N 10.381 -6.313 9.290 -3.685 -0.052 2.180 H11 9LK 35 9LK H12 H12 H 0 1 N N N 7.767 -8.300 9.646 -0.556 3.176 0.850 H12 9LK 36 9LK H13 H13 H 0 1 N N N 11.454 -10.717 7.494 -0.082 -1.605 -0.046 H13 9LK 37 9LK H14 H14 H 0 1 N N N 10.098 -11.307 5.812 2.355 -1.313 0.398 H14 9LK 38 # 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 9LK CAA CAS SING N N 1 9LK NAM CAS DOUB Y N 2 9LK NAM CAU SING Y N 3 9LK CAS OAP SING Y N 4 9LK CAB CAU SING N N 5 9LK CAU CAX DOUB Y N 6 9LK OAP CAX SING Y N 7 9LK CAX CAQ SING N N 8 9LK CAQ OAC DOUB N N 9 9LK CAQ NAN SING N N 10 9LK NAN CAT SING N N 11 9LK CAT CAG DOUB Y N 12 9LK CAT CAK SING Y N 13 9LK CAG CAJ SING Y N 14 9LK CAK NAL DOUB Y N 15 9LK CAJ CAW DOUB Y N 16 9LK NAL CAW SING Y N 17 9LK CAW OAO SING N N 18 9LK CAI CAF DOUB Y N 19 9LK CAI CAV SING Y N 20 9LK CAF CAR SING Y N 21 9LK OAO CAV SING N N 22 9LK CAV CAH DOUB Y N 23 9LK CAR CL SING N N 24 9LK CAR CAE DOUB Y N 25 9LK CAH CAE SING Y N 26 9LK CAA H1 SING N N 27 9LK CAA H2 SING N N 28 9LK CAA H3 SING N N 29 9LK CAB H4 SING N N 30 9LK CAB H5 SING N N 31 9LK CAB H6 SING N N 32 9LK CAE H7 SING N N 33 9LK CAF H8 SING N N 34 9LK CAG H9 SING N N 35 9LK CAH H10 SING N N 36 9LK CAI H11 SING N N 37 9LK CAJ H12 SING N N 38 9LK CAK H13 SING N N 39 9LK NAN H14 SING N N 40 # 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 9LK InChI InChI 1.03 "InChI=1S/C17H14ClN3O3/c1-10-16(23-11(2)20-10)17(22)21-13-5-8-15(19-9-13)24-14-6-3-12(18)4-7-14/h3-9H,1-2H3,(H,21,22)" 9LK InChIKey InChI 1.03 NKGOFWDSBBVHLO-UHFFFAOYSA-N 9LK SMILES_CANONICAL CACTVS 3.385 "Cc1oc(c(C)n1)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2" 9LK SMILES CACTVS 3.385 "Cc1oc(c(C)n1)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2" 9LK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(oc(n1)C)C(=O)Nc2ccc(nc2)Oc3ccc(cc3)Cl" 9LK SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(oc(n1)C)C(=O)Nc2ccc(nc2)Oc3ccc(cc3)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 9LK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[6-(4-chloranylphenoxy)pyridin-3-yl]-2,4-dimethyl-1,3-oxazole-5-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 9LK "Create component" 2017-06-02 EBI 9LK "Initial release" 2018-06-13 RCSB #