data_I3K # _chem_comp.id I3K _chem_comp.name "N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-22 _chem_comp.pdbx_modified_date 2012-08-24 _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 447.870 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I3K _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 4FNY _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 I3K C19 C19 C 0 1 N N N 1.199 7.656 43.311 9.094 1.557 0.220 C19 I3K 1 I3K O18 O18 O 0 1 N N N 2.544 8.008 43.735 8.447 0.284 0.161 O18 I3K 2 I3K C13 C13 C 0 1 Y N N 3.147 9.122 43.193 7.088 0.283 0.137 C13 I3K 3 I3K C14 C14 C 0 1 Y N N 2.502 9.970 42.275 6.413 1.469 0.163 C14 I3K 4 I3K C12 C12 C 0 1 Y N N 4.454 9.419 43.581 6.399 -0.937 0.080 C12 I3K 5 I3K O16 O16 O 0 1 N N N 5.049 8.583 44.474 7.096 -2.104 0.051 O16 I3K 6 I3K C17 C17 C 0 1 N N N 6.422 8.949 44.798 6.336 -3.313 -0.007 C17 I3K 7 I3K C15 C15 C 0 1 Y N N 5.106 10.552 43.071 5.035 -0.965 0.055 C15 I3K 8 I3K C6 C6 C 0 1 Y N N 4.453 11.389 42.153 4.315 0.240 0.085 C6 I3K 9 I3K C7 C7 C 0 1 Y N N 3.147 11.097 41.761 5.009 1.473 0.138 C7 I3K 10 I3K N8 N8 N 0 1 Y N N 2.504 11.893 40.878 4.325 2.623 0.163 N8 I3K 11 I3K C9 C9 C 0 1 Y N N 3.073 12.968 40.366 3.012 2.644 0.140 C9 I3K 12 I3K C10 C10 C 0 1 Y N N 4.370 13.322 40.716 2.262 1.477 0.089 C10 I3K 13 I3K C11 C11 C 0 1 Y N N 5.079 12.522 41.620 2.902 0.250 0.061 C11 I3K 14 I3K O20 O20 O 0 1 N N N 6.371 12.802 42.015 2.196 -0.906 0.010 O20 I3K 15 I3K C21 C21 C 0 1 Y N N 7.056 13.881 41.546 0.841 -0.830 0.087 C21 I3K 16 I3K C22 C22 C 0 1 Y N N 7.445 13.990 40.207 0.111 -0.418 -1.013 C22 I3K 17 I3K C24 C24 C 0 1 Y N N 7.388 14.869 42.465 0.193 -1.171 1.270 C24 I3K 18 I3K C23 C23 C 0 1 Y N N 8.105 15.975 42.043 -1.181 -1.099 1.360 C23 I3K 19 I3K C1 C1 C 0 1 Y N N 8.489 16.081 40.709 -1.926 -0.683 0.268 C1 I3K 20 I3K O5 O5 O 0 1 Y N N 9.176 17.050 40.064 -3.250 -0.511 0.049 O5 I3K 21 I3K C2 C2 C 0 1 Y N N 8.161 15.101 39.770 -1.280 -0.341 -0.930 C2 I3K 22 I3K N3 N3 N 0 1 Y N N 8.644 15.481 38.572 -2.254 0.018 -1.810 N3 I3K 23 I3K C4 C4 C 0 1 Y N N 9.260 16.663 38.764 -3.415 -0.082 -1.214 C4 I3K 24 I3K N25 N25 N 0 1 N N N 9.890 17.467 37.901 -4.630 0.201 -1.800 N25 I3K 25 I3K C26 C26 C 0 1 Y N N 10.213 17.184 36.645 -5.797 0.192 -1.029 C26 I3K 26 I3K C27 C27 C 0 1 Y N N 9.334 16.509 35.804 -5.732 0.442 0.336 C27 I3K 27 I3K C28 C28 C 0 1 Y N N 9.674 16.247 34.484 -6.886 0.432 1.094 C28 I3K 28 I3K C29 C29 C 0 1 Y N N 10.902 16.674 34.009 -8.106 0.172 0.496 C29 I3K 29 I3K CL3 CL3 CL 0 0 N N N 11.325 16.335 32.370 -9.555 0.160 1.453 CL32 I3K 30 I3K C30 C30 C 0 1 Y N N 11.787 17.363 34.839 -8.174 -0.077 -0.864 C30 I3K 31 I3K C31 C31 C 0 1 Y N N 11.443 17.621 36.162 -7.024 -0.062 -1.628 C31 I3K 32 I3K H19 H19 H 0 1 N N N 0.874 6.747 43.839 8.816 2.146 -0.655 H19 I3K 33 I3K H19A H19A H 0 0 N N N 0.512 8.482 43.546 8.784 2.081 1.124 H19A I3K 34 I3K H19B H19B H 0 0 N N N 1.193 7.472 42.227 10.174 1.416 0.234 H19B I3K 35 I3K H14 H14 H 0 1 N N N 1.493 9.746 41.963 6.957 2.401 0.203 H14 I3K 36 I3K H17 H17 H 0 1 N N N 6.833 8.230 45.522 5.691 -3.379 0.869 H17 I3K 37 I3K H17A H17A H 0 0 N N N 7.031 8.935 43.882 5.724 -3.315 -0.909 H17A I3K 38 I3K H17B H17B H 0 0 N N N 6.439 9.959 45.234 7.013 -4.167 -0.025 H17B I3K 39 I3K H15 H15 H 0 1 N N N 6.113 10.781 43.386 4.511 -1.909 0.010 H15 I3K 40 I3K H9 H9 H 0 1 N N N 2.524 13.580 39.666 2.502 3.596 0.162 H9 I3K 41 I3K H10 H10 H 0 1 N N N 4.827 14.205 40.295 1.183 1.526 0.072 H10 I3K 42 I3K H22 H22 H 0 1 N N N 7.188 13.208 39.508 0.615 -0.157 -1.931 H22 I3K 43 I3K H24 H24 H 0 1 N N N 7.089 14.775 43.499 0.770 -1.496 2.123 H24 I3K 44 I3K H23 H23 H 0 1 N N N 8.366 16.753 42.746 -1.678 -1.366 2.281 H23 I3K 45 I3K HN25 HN25 H 0 0 N N N 10.144 18.374 38.236 -4.676 0.407 -2.747 HN25 I3K 46 I3K H27 H27 H 0 1 N N N 8.376 16.185 36.183 -4.779 0.644 0.803 H27 I3K 47 I3K H28 H28 H 0 1 N N N 8.990 15.718 33.837 -6.835 0.626 2.155 H28 I3K 48 I3K H30 H30 H 0 1 N N N 12.740 17.696 34.454 -9.128 -0.279 -1.328 H30 I3K 49 I3K H31 H31 H 0 1 N N N 12.124 18.155 36.808 -7.078 -0.257 -2.689 H31 I3K 50 # 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 I3K C19 O18 SING N N 1 I3K C19 H19 SING N N 2 I3K C19 H19A SING N N 3 I3K C19 H19B SING N N 4 I3K C13 O18 SING N N 5 I3K C14 C13 DOUB Y N 6 I3K C13 C12 SING Y N 7 I3K C7 C14 SING Y N 8 I3K C14 H14 SING N N 9 I3K C15 C12 DOUB Y N 10 I3K C12 O16 SING N N 11 I3K O16 C17 SING N N 12 I3K C17 H17 SING N N 13 I3K C17 H17A SING N N 14 I3K C17 H17B SING N N 15 I3K C6 C15 SING Y N 16 I3K C15 H15 SING N N 17 I3K C11 C6 DOUB Y N 18 I3K C7 C6 SING Y N 19 I3K N8 C7 DOUB Y N 20 I3K C9 N8 SING Y N 21 I3K C9 C10 DOUB Y N 22 I3K C9 H9 SING N N 23 I3K C10 C11 SING Y N 24 I3K C10 H10 SING N N 25 I3K C11 O20 SING N N 26 I3K C21 O20 SING N N 27 I3K C22 C21 DOUB Y N 28 I3K C21 C24 SING Y N 29 I3K C2 C22 SING Y N 30 I3K C22 H22 SING N N 31 I3K C23 C24 DOUB Y N 32 I3K C24 H24 SING N N 33 I3K C1 C23 SING Y N 34 I3K C23 H23 SING N N 35 I3K C2 C1 DOUB Y N 36 I3K O5 C1 SING Y N 37 I3K C4 O5 SING Y N 38 I3K N3 C2 SING Y N 39 I3K N3 C4 DOUB Y N 40 I3K N25 C4 SING N N 41 I3K C26 N25 SING N N 42 I3K N25 HN25 SING N N 43 I3K C27 C26 DOUB Y N 44 I3K C31 C26 SING Y N 45 I3K C28 C27 SING Y N 46 I3K C27 H27 SING N N 47 I3K C29 C28 DOUB Y N 48 I3K C28 H28 SING N N 49 I3K CL3 C29 SING N N 50 I3K C29 C30 SING Y N 51 I3K C30 C31 DOUB Y N 52 I3K C30 H30 SING N N 53 I3K C31 H31 SING N N 54 # 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 I3K SMILES ACDLabs 12.01 "Clc1ccc(cc1)Nc4nc5cc(Oc2c3cc(OC)c(OC)cc3ncc2)ccc5o4" I3K InChI InChI 1.03 "InChI=1S/C24H18ClN3O4/c1-29-22-12-17-18(13-23(22)30-2)26-10-9-20(17)31-16-7-8-21-19(11-16)28-24(32-21)27-15-5-3-14(25)4-6-15/h3-13H,1-2H3,(H,27,28)" I3K InChIKey InChI 1.03 ZCCVUGDQCAGCAA-UHFFFAOYSA-N I3K SMILES_CANONICAL CACTVS 3.370 "COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC" I3K SMILES CACTVS 3.370 "COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC" I3K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)nc(o4)Nc5ccc(cc5)Cl" I3K SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)nc(o4)Nc5ccc(cc5)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 I3K "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine" I3K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(4-chlorophenyl)-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I3K "Create component" 2012-06-22 RCSB I3K "Initial release" 2012-08-24 RCSB #