data_1XD # _chem_comp.id 1XD _chem_comp.name "N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 F2 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-24 _chem_comp.pdbx_modified_date 2014-06-06 _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 427.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1XD _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 4L4M _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 1XD C4 C4 C 0 1 Y N N 14.853 7.707 -1.022 -1.472 0.265 -1.200 C4 1XD 1 1XD C5 C5 C 0 1 Y N N 15.486 8.662 -0.257 -0.336 -0.522 -1.196 C5 1XD 2 1XD C6 C6 C 0 1 Y N N 15.873 8.380 1.037 0.233 -0.908 0.004 C6 1XD 3 1XD C7 C7 C 0 1 N N N 16.572 9.446 1.836 1.472 -1.766 0.008 C7 1XD 4 1XD C13 C13 C 0 1 Y N N 15.376 9.574 7.352 6.045 1.600 0.013 C13 1XD 5 1XD C15 C15 C 0 1 Y N N 13.827 10.459 9.103 8.543 1.618 -0.003 C15 1XD 6 1XD C24 C24 C 0 1 Y N N 15.361 4.765 -3.684 -5.419 0.162 1.196 C24 1XD 7 1XD C26 C26 C 0 1 Y N N 17.357 3.431 -3.632 -7.048 -1.135 0.008 C26 1XD 8 1XD C28 C28 C 0 1 Y N N 16.085 3.773 -1.629 -5.420 0.147 -1.198 C28 1XD 9 1XD C1 C1 C 0 1 Y N N 15.640 7.129 1.568 -0.335 -0.507 1.198 C1 1XD 10 1XD C2 C2 C 0 1 Y N N 15.005 6.168 0.802 -1.472 0.280 1.194 C2 1XD 11 1XD C3 C3 C 0 1 Y N N 14.606 6.464 -0.487 -2.040 0.666 -0.005 C3 1XD 12 1XD N8 N8 N 0 1 N N N 16.193 9.506 3.250 2.659 -0.908 0.003 N8 1XD 13 1XD C9 C9 C 0 1 N N N 15.118 10.209 3.669 3.889 -1.459 0.006 C9 1XD 14 1XD O10 O10 O 0 1 N N N 14.419 10.806 2.869 4.013 -2.669 0.013 O10 1XD 15 1XD C11 C11 C 0 1 Y N N 14.808 10.247 5.115 5.086 -0.595 0.000 C11 1XD 16 1XD C12 C12 C 0 1 Y N N 15.637 9.550 6.033 4.951 0.816 0.011 C12 1XD 17 1XD N14 N14 N 0 1 Y N N 14.307 10.274 7.837 7.299 1.056 0.003 N14 1XD 18 1XD C16 C16 C 0 1 Y N N 12.730 11.250 9.012 9.441 0.604 -0.012 C16 1XD 19 1XD N17 N17 N 0 1 Y N N 12.535 11.544 7.725 8.778 -0.552 -0.012 N17 1XD 20 1XD C18 C18 C 0 1 Y N N 13.478 10.967 6.988 7.475 -0.305 -0.002 C18 1XD 21 1XD C19 C19 C 0 1 Y N N 13.724 10.961 5.599 6.353 -1.153 0.003 C19 1XD 22 1XD S20 S20 S 0 1 N N N 13.813 5.251 -1.480 -3.490 1.668 -0.011 S20 1XD 23 1XD O21 O21 O 0 1 N N N 13.289 4.264 -0.603 -3.509 2.352 1.234 O21 1XD 24 1XD O22 O22 O 0 1 N N N 13.027 5.958 -2.431 -3.510 2.336 -1.265 O22 1XD 25 1XD C23 C23 C 0 1 Y N N 15.178 4.539 -2.334 -4.876 0.580 -0.004 C23 1XD 26 1XD C25 C25 C 0 1 Y N N 16.451 4.207 -4.336 -6.505 -0.697 1.203 C25 1XD 27 1XD C27 C27 C 0 1 Y N N 17.175 3.214 -2.276 -6.503 -0.715 -1.194 C27 1XD 28 1XD F29 F29 F 0 1 N N N 18.059 2.458 -1.584 -7.028 -1.147 -2.361 F29 1XD 29 1XD F30 F30 F 0 1 N N N 16.630 4.419 -5.660 -7.035 -1.106 2.377 F30 1XD 30 1XD H1 H1 H 0 1 N N N 14.553 7.933 -2.035 -1.914 0.570 -2.137 H1 1XD 31 1XD H2 H2 H 0 1 N N N 15.681 9.639 -0.673 0.108 -0.835 -2.129 H2 1XD 32 1XD H3 H3 H 0 1 N N N 17.655 9.260 1.780 1.479 -2.389 0.902 H3 1XD 33 1XD H4 H4 H 0 1 N N N 16.343 10.420 1.379 1.478 -2.400 -0.878 H4 1XD 34 1XD H5 H5 H 0 1 N N N 16.017 9.035 8.034 5.930 2.674 0.017 H5 1XD 35 1XD H6 H6 H 0 1 N N N 14.245 10.050 10.011 8.769 2.674 -0.001 H6 1XD 36 1XD H7 H7 H 0 1 N N N 14.657 5.375 -4.231 -4.993 0.501 2.129 H7 1XD 37 1XD H8 H8 H 0 1 N N N 18.205 2.995 -4.140 -7.893 -1.808 0.012 H8 1XD 38 1XD H9 H9 H 0 1 N N N 15.944 3.609 -0.571 -4.995 0.475 -2.135 H9 1XD 39 1XD H10 H10 H 0 1 N N N 15.952 6.901 2.577 0.110 -0.808 2.135 H10 1XD 40 1XD H11 H11 H 0 1 N N N 14.821 5.186 1.212 -1.915 0.593 2.128 H11 1XD 41 1XD H12 H12 H 0 1 N N N 16.745 9.013 3.923 2.561 0.057 -0.003 H12 1XD 42 1XD H13 H13 H 0 1 N N N 16.488 8.994 5.668 3.968 1.263 0.019 H13 1XD 43 1XD H14 H14 H 0 1 N N N 12.120 11.584 9.838 10.515 0.713 -0.019 H14 1XD 44 1XD H15 H15 H 0 1 N N N 13.078 11.504 4.924 6.478 -2.226 -0.005 H15 1XD 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 1XD F30 C25 SING N N 1 1XD C25 C24 DOUB Y N 2 1XD C25 C26 SING Y N 3 1XD C24 C23 SING Y N 4 1XD C26 C27 DOUB Y N 5 1XD O22 S20 DOUB N N 6 1XD C23 C28 DOUB Y N 7 1XD C23 S20 SING N N 8 1XD C27 C28 SING Y N 9 1XD C27 F29 SING N N 10 1XD S20 O21 DOUB N N 11 1XD S20 C3 SING N N 12 1XD C4 C3 DOUB Y N 13 1XD C4 C5 SING Y N 14 1XD C3 C2 SING Y N 15 1XD C5 C6 DOUB Y N 16 1XD C2 C1 DOUB Y N 17 1XD C6 C1 SING Y N 18 1XD C6 C7 SING N N 19 1XD C7 N8 SING N N 20 1XD O10 C9 DOUB N N 21 1XD N8 C9 SING N N 22 1XD C9 C11 SING N N 23 1XD C11 C19 DOUB Y N 24 1XD C11 C12 SING Y N 25 1XD C19 C18 SING Y N 26 1XD C12 C13 DOUB Y N 27 1XD C18 N17 DOUB Y N 28 1XD C18 N14 SING Y N 29 1XD C13 N14 SING Y N 30 1XD N17 C16 SING Y N 31 1XD N14 C15 SING Y N 32 1XD C16 C15 DOUB Y N 33 1XD C4 H1 SING N N 34 1XD C5 H2 SING N N 35 1XD C7 H3 SING N N 36 1XD C7 H4 SING N N 37 1XD C13 H5 SING N N 38 1XD C15 H6 SING N N 39 1XD C24 H7 SING N N 40 1XD C26 H8 SING N N 41 1XD C28 H9 SING N N 42 1XD C1 H10 SING N N 43 1XD C2 H11 SING N N 44 1XD N8 H12 SING N N 45 1XD C12 H13 SING N N 46 1XD C16 H14 SING N N 47 1XD C19 H15 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 1XD SMILES ACDLabs 12.01 "Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4nccn4cc3" 1XD InChI InChI 1.03 "InChI=1S/C21H15F2N3O3S/c22-16-10-17(23)12-19(11-16)30(28,29)18-3-1-14(2-4-18)13-25-21(27)15-5-7-26-8-6-24-20(26)9-15/h1-12H,13H2,(H,25,27)" 1XD InChIKey InChI 1.03 YECCIJSXGJHBSG-UHFFFAOYSA-N 1XD SMILES_CANONICAL CACTVS 3.385 "Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4ccnc4c3)cc2" 1XD SMILES CACTVS 3.385 "Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4ccnc4c3)cc2" 1XD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC(=O)c2ccn3ccnc3c2)S(=O)(=O)c4cc(cc(c4)F)F" 1XD SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC(=O)c2ccn3ccnc3c2)S(=O)(=O)c4cc(cc(c4)F)F" # 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 1XD "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide" 1XD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[[4-[3,5-bis(fluoranyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-7-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 1XD "Create component" 2013-07-24 RCSB 1XD "Initial release" 2014-06-11 RCSB #