data_Q67 # _chem_comp.id Q67 _chem_comp.name "N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 Cl2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-12 _chem_comp.pdbx_modified_date 2015-06-12 _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 427.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q67 _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 4ZQO _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 Q67 O13 O1 O 0 1 N N N 31.124 0.844 -2.718 -0.983 -0.722 0.241 O13 Q67 1 Q67 C12 C1 C 0 1 N N N 30.216 0.045 -2.910 -1.043 0.458 0.515 C12 Q67 2 Q67 C10 C2 C 0 1 N N S 29.492 0.097 -4.224 -2.383 1.129 0.664 C10 Q67 3 Q67 C11 C3 C 0 1 N N N 30.154 -0.860 -5.212 -2.514 1.699 2.078 C11 Q67 4 Q67 N1 N1 N 0 1 N N N 29.487 1.455 -4.754 -3.448 0.151 0.431 N1 Q67 5 Q67 C4 C4 C 0 1 Y N N 28.727 2.428 -4.193 -4.707 0.577 -0.001 C4 Q67 6 Q67 C3 C5 C 0 1 Y N N 27.806 2.143 -3.193 -4.950 1.928 -0.211 C3 Q67 7 Q67 C2 C6 C 0 1 Y N N 27.050 3.161 -2.636 -6.195 2.347 -0.638 C2 Q67 8 Q67 C5 C7 C 0 1 Y N N 28.882 3.733 -4.617 -5.717 -0.351 -0.228 C5 Q67 9 Q67 CL2 CL1 CL 0 0 N N N 30.089 4.086 -5.894 -5.417 -2.042 0.027 CL2 Q67 10 Q67 C6 C8 C 0 1 Y N N 28.134 4.752 -4.065 -6.961 0.075 -0.655 C6 Q67 11 Q67 CL1 CL2 CL 0 0 N N N 28.349 6.433 -4.645 -8.224 -1.082 -0.938 CL1 Q67 12 Q67 C1 C9 C 0 1 Y N N 27.218 4.476 -3.063 -7.200 1.423 -0.857 C1 Q67 13 Q67 N2 N2 N 0 1 N N N 29.783 -0.887 -2.050 0.090 1.167 0.691 N2 Q67 14 Q67 C15 C10 C 0 1 Y N N 30.230 -1.157 -0.788 1.332 0.521 0.667 C15 Q67 15 Q67 C20 C11 C 0 1 Y N N 31.407 -0.627 -0.246 2.441 1.178 0.166 C20 Q67 16 Q67 C19 C12 C 0 1 Y N N 31.777 -0.971 1.054 3.678 0.529 0.145 C19 Q67 17 Q67 N3 N3 N 0 1 Y N N 32.813 -0.655 1.881 4.918 0.892 -0.271 N3 Q67 18 Q67 C22 C13 C 0 1 Y N N 32.655 -1.305 3.078 5.740 -0.105 -0.064 C22 Q67 19 Q67 O21 O2 O 0 1 Y N N 31.503 -2.049 2.997 5.079 -1.142 0.485 O21 Q67 20 Q67 C18 C14 C 0 1 Y N N 31.001 -1.831 1.797 3.784 -0.784 0.633 C18 Q67 21 Q67 C17 C15 C 0 1 Y N N 29.844 -2.375 1.284 2.662 -1.429 1.132 C17 Q67 22 Q67 C16 C16 C 0 1 Y N N 29.472 -2.034 -0.014 1.447 -0.780 1.154 C16 Q67 23 Q67 C24 C17 C 0 1 Y N N 33.586 -1.232 4.230 7.183 -0.095 -0.389 C24 Q67 24 Q67 C29 C18 C 0 1 Y N N 34.729 -0.437 4.144 7.785 1.034 -0.956 C29 Q67 25 Q67 C28 C19 C 0 1 Y N N 35.602 -0.394 5.229 9.134 1.000 -1.242 C28 Q67 26 Q67 N4 N4 N 0 1 Y N N 35.342 -1.117 6.333 9.854 -0.076 -0.988 N4 Q67 27 Q67 C26 C20 C 0 1 Y N N 34.248 -1.883 6.434 9.326 -1.161 -0.454 C26 Q67 28 Q67 C25 C21 C 0 1 Y N N 33.340 -1.962 5.382 7.985 -1.212 -0.131 C25 Q67 29 Q67 H1 H1 H 0 1 N N N 28.455 -0.233 -4.066 -2.468 1.938 -0.062 H1 Q67 30 Q67 H2 H2 H 0 1 N N N 30.149 -1.878 -4.796 -2.430 0.891 2.804 H2 Q67 31 Q67 H3 H3 H 0 1 N N N 29.598 -0.849 -6.161 -1.722 2.427 2.251 H3 Q67 32 Q67 H4 H4 H 0 1 N N N 31.192 -0.542 -5.391 -3.484 2.184 2.186 H4 Q67 33 Q67 H5 H5 H 0 1 N N N 30.433 1.777 -4.715 -3.280 -0.794 0.577 H5 Q67 34 Q67 H6 H6 H 0 1 N N N 27.679 1.127 -2.850 -4.166 2.651 -0.039 H6 Q67 35 Q67 H7 H7 H 0 1 N N N 26.327 2.934 -1.867 -6.384 3.398 -0.801 H7 Q67 36 Q67 H8 H8 H 0 1 N N N 26.640 5.272 -2.618 -8.172 1.754 -1.191 H8 Q67 37 Q67 H9 H9 H 0 1 N N N 29.032 -1.462 -2.376 0.044 2.125 0.834 H9 Q67 38 Q67 H10 H10 H 0 1 N N N 32.023 0.042 -0.829 2.350 2.187 -0.207 H10 Q67 39 Q67 H11 H11 H 0 1 N N N 29.240 -3.049 1.874 2.742 -2.439 1.507 H11 Q67 40 Q67 H12 H12 H 0 1 N N N 28.572 -2.460 -0.432 0.576 -1.284 1.548 H12 Q67 41 Q67 H13 H13 H 0 1 N N N 34.934 0.136 3.251 7.202 1.918 -1.167 H13 Q67 42 Q67 H14 H14 H 0 1 N N N 36.489 0.221 5.184 9.608 1.866 -1.679 H14 Q67 43 Q67 H15 H15 H 0 1 N N N 34.069 -2.444 7.339 9.953 -2.020 -0.264 H15 Q67 44 Q67 H16 H16 H 0 1 N N N 32.459 -2.581 5.462 7.561 -2.102 0.309 H16 Q67 45 # 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 Q67 CL2 C5 SING N N 1 Q67 C11 C10 SING N N 2 Q67 N1 C10 SING N N 3 Q67 N1 C4 SING N N 4 Q67 CL1 C6 SING N N 5 Q67 C5 C4 DOUB Y N 6 Q67 C5 C6 SING Y N 7 Q67 C10 C12 SING N N 8 Q67 C4 C3 SING Y N 9 Q67 C6 C1 DOUB Y N 10 Q67 C3 C2 DOUB Y N 11 Q67 C1 C2 SING Y N 12 Q67 C12 O13 DOUB N N 13 Q67 C12 N2 SING N N 14 Q67 N2 C15 SING N N 15 Q67 C15 C20 DOUB Y N 16 Q67 C15 C16 SING Y N 17 Q67 C20 C19 SING Y N 18 Q67 C16 C17 DOUB Y N 19 Q67 C19 C18 DOUB Y N 20 Q67 C19 N3 SING Y N 21 Q67 C17 C18 SING Y N 22 Q67 C18 O21 SING Y N 23 Q67 N3 C22 DOUB Y N 24 Q67 O21 C22 SING Y N 25 Q67 C22 C24 SING N N 26 Q67 C29 C24 DOUB Y N 27 Q67 C29 C28 SING Y N 28 Q67 C24 C25 SING Y N 29 Q67 C28 N4 DOUB Y N 30 Q67 C25 C26 DOUB Y N 31 Q67 N4 C26 SING Y N 32 Q67 C10 H1 SING N N 33 Q67 C11 H2 SING N N 34 Q67 C11 H3 SING N N 35 Q67 C11 H4 SING N N 36 Q67 N1 H5 SING N N 37 Q67 C3 H6 SING N N 38 Q67 C2 H7 SING N N 39 Q67 C1 H8 SING N N 40 Q67 N2 H9 SING N N 41 Q67 C20 H10 SING N N 42 Q67 C17 H11 SING N N 43 Q67 C16 H12 SING N N 44 Q67 C29 H13 SING N N 45 Q67 C28 H14 SING N N 46 Q67 C26 H15 SING N N 47 Q67 C25 H16 SING N N 48 # 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 Q67 SMILES ACDLabs 12.01 "O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl" Q67 InChI InChI 1.03 "InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1" Q67 InChIKey InChI 1.03 IMBVKBZWLRXRAW-LBPRGKRZSA-N Q67 SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4" Q67 SMILES CACTVS 3.385 "C[CH](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4" Q67 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl" Q67 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)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 Q67 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide" Q67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[2,3-bis(chloranyl)phenyl]amino]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q67 "Create component" 2015-05-12 RCSB Q67 "Initial release" 2015-06-17 RCSB #