data_1LJ # _chem_comp.id 1LJ _chem_comp.name "1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-19 _chem_comp.pdbx_modified_date 2013-05-24 _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 382.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1LJ _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 4JNM _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 1LJ C4 C4 C 0 1 Y N N 14.483 4.879 -4.498 -5.381 0.411 0.047 C4 1LJ 1 1LJ C5 C5 C 0 1 Y N N 13.818 5.189 -5.669 -5.877 0.815 -1.179 C5 1LJ 2 1LJ C6 C6 C 0 1 Y N N 14.528 5.364 -6.842 -6.531 2.027 -1.294 C6 1LJ 3 1LJ C10 C10 C 0 1 Y N N 14.108 5.905 -1.880 -2.836 -0.834 -0.106 C10 1LJ 4 1LJ C13 C13 C 0 1 Y N N 14.974 7.847 -0.097 -0.148 -0.372 -0.574 C13 1LJ 5 1LJ C15 C15 C 0 1 Y N N 15.159 5.636 -1.023 -2.334 -0.924 -1.391 C15 1LJ 6 1LJ C17 C17 C 0 1 N N N 14.707 9.692 1.497 2.125 -0.480 0.118 C17 1LJ 7 1LJ C20 C20 C 0 1 N N N 14.591 11.492 3.148 4.416 -0.530 0.948 C20 1LJ 8 1LJ C21 C21 C 0 1 Y N N 14.739 11.103 4.596 5.778 -0.058 0.510 C21 1LJ 9 1LJ C22 C22 C 0 1 Y N N 15.892 10.452 5.025 6.231 1.205 0.867 C22 1LJ 10 1LJ C24 C24 C 0 1 Y N N 14.955 10.411 7.222 8.250 0.723 -0.321 C24 1LJ 11 1LJ C26 C26 C 0 1 Y N N 13.739 11.376 5.507 6.590 -0.879 -0.247 C26 1LJ 12 1LJ C1 C1 C 0 1 Y N N 15.904 5.228 -6.843 -6.689 2.835 -0.184 C1 1LJ 13 1LJ C2 C2 C 0 1 Y N N 16.571 4.916 -5.672 -6.194 2.431 1.042 C2 1LJ 14 1LJ C3 C3 C 0 1 Y N N 15.859 4.743 -4.499 -5.545 1.216 1.158 C3 1LJ 15 1LJ S7 S7 S 0 1 N N N 13.571 4.660 -3.006 -4.546 -1.134 0.193 S7 1LJ 16 1LJ O8 O8 O 0 1 N N N 12.218 4.944 -3.330 -4.654 -1.520 1.556 O8 1LJ 17 1LJ O9 O9 O 0 1 N N N 13.995 3.429 -2.439 -5.006 -1.942 -0.882 O9 1LJ 18 1LJ C11 C11 C 0 1 Y N N 13.489 7.140 -1.850 -1.998 -0.514 0.946 C11 1LJ 19 1LJ C12 C12 C 0 1 Y N N 13.919 8.111 -0.966 -0.655 -0.283 0.716 C12 1LJ 20 1LJ C14 C14 C 0 1 Y N N 15.589 6.601 -0.136 -0.993 -0.694 -1.628 C14 1LJ 21 1LJ N16 N16 N 0 1 N N N 15.456 8.785 0.829 1.211 -0.138 -0.811 N16 1LJ 22 1LJ O18 O18 O 0 1 N N N 13.504 9.807 1.337 1.781 -1.079 1.119 O18 1LJ 23 1LJ N19 N19 N 0 1 N N N 15.335 10.500 2.373 3.422 -0.159 -0.062 N19 1LJ 24 1LJ C23 C23 C 0 1 Y N N 16.002 10.101 6.359 7.488 1.599 0.444 C23 1LJ 25 1LJ N25 N25 N 0 1 Y N N 13.872 11.031 6.774 7.785 -0.476 -0.636 N25 1LJ 26 1LJ N27 N27 N 0 1 N N N 15.045 10.069 8.566 9.514 1.107 -0.753 N27 1LJ 27 1LJ H1 H1 H 0 1 N N N 12.743 5.295 -5.668 -5.753 0.184 -2.046 H1 1LJ 28 1LJ H2 H2 H 0 1 N N N 14.008 5.607 -7.757 -6.919 2.343 -2.251 H2 1LJ 29 1LJ H3 H3 H 0 1 N N N 15.643 4.671 -1.048 -2.992 -1.174 -2.211 H3 1LJ 30 1LJ H4 H4 H 0 1 N N N 15.008 12.496 2.980 4.427 -1.614 1.065 H4 1LJ 31 1LJ H5 H5 H 0 1 N N N 13.530 11.482 2.859 4.159 -0.064 1.899 H5 1LJ 32 1LJ H6 H6 H 0 1 N N N 16.686 10.225 4.329 5.617 1.864 1.462 H6 1LJ 33 1LJ H7 H7 H 0 1 N N N 12.839 11.876 5.180 6.244 -1.863 -0.524 H7 1LJ 34 1LJ H8 H8 H 0 1 N N N 16.459 5.366 -7.759 -7.200 3.783 -0.274 H8 1LJ 35 1LJ H9 H9 H 0 1 N N N 17.646 4.808 -5.674 -6.317 3.062 1.909 H9 1LJ 36 1LJ H10 H10 H 0 1 N N N 16.378 4.502 -3.583 -5.157 0.900 2.115 H10 1LJ 37 1LJ H11 H11 H 0 1 N N N 12.667 7.347 -2.519 -2.393 -0.444 1.949 H11 1LJ 38 1LJ H12 H12 H 0 1 N N N 13.436 9.077 -0.949 -0.001 -0.033 1.538 H12 1LJ 39 1LJ H13 H13 H 0 1 N N N 16.409 6.387 0.533 -0.602 -0.764 -2.632 H13 1LJ 40 1LJ H14 H14 H 0 1 N N N 16.439 8.783 1.011 1.495 0.270 -1.644 H14 1LJ 41 1LJ H15 H15 H 0 1 N N N 16.324 10.420 2.495 3.697 0.319 -0.860 H15 1LJ 42 1LJ H16 H16 H 0 1 N N N 16.884 9.596 6.724 7.872 2.575 0.704 H16 1LJ 43 1LJ H17 H17 H 0 1 N N N 14.215 10.362 9.041 9.861 1.983 -0.521 H17 1LJ 44 1LJ H18 H18 H 0 1 N N N 15.146 9.078 8.652 10.050 0.499 -1.287 H18 1LJ 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 1LJ C1 C6 DOUB Y N 1 1LJ C1 C2 SING Y N 2 1LJ C6 C5 SING Y N 3 1LJ C2 C3 DOUB Y N 4 1LJ C5 C4 DOUB Y N 5 1LJ C3 C4 SING Y N 6 1LJ C4 S7 SING N N 7 1LJ O8 S7 DOUB N N 8 1LJ S7 O9 DOUB N N 9 1LJ S7 C10 SING N N 10 1LJ C10 C11 DOUB Y N 11 1LJ C10 C15 SING Y N 12 1LJ C11 C12 SING Y N 13 1LJ C15 C14 DOUB Y N 14 1LJ C12 C13 DOUB Y N 15 1LJ C14 C13 SING Y N 16 1LJ C13 N16 SING N N 17 1LJ N16 C17 SING N N 18 1LJ O18 C17 DOUB N N 19 1LJ C17 N19 SING N N 20 1LJ N19 C20 SING N N 21 1LJ C20 C21 SING N N 22 1LJ C21 C22 DOUB Y N 23 1LJ C21 C26 SING Y N 24 1LJ C22 C23 SING Y N 25 1LJ C26 N25 DOUB Y N 26 1LJ C23 C24 DOUB Y N 27 1LJ N25 C24 SING Y N 28 1LJ C24 N27 SING N N 29 1LJ C5 H1 SING N N 30 1LJ C6 H2 SING N N 31 1LJ C15 H3 SING N N 32 1LJ C20 H4 SING N N 33 1LJ C20 H5 SING N N 34 1LJ C22 H6 SING N N 35 1LJ C26 H7 SING N N 36 1LJ C1 H8 SING N N 37 1LJ C2 H9 SING N N 38 1LJ C3 H10 SING N N 39 1LJ C11 H11 SING N N 40 1LJ C12 H12 SING N N 41 1LJ C14 H13 SING N N 42 1LJ N16 H14 SING N N 43 1LJ N19 H15 SING N N 44 1LJ C23 H16 SING N N 45 1LJ N27 H17 SING N N 46 1LJ N27 H18 SING N N 47 # 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 1LJ SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)c2ccc(cc2)NC(=O)NCc3cnc(N)cc3" 1LJ InChI InChI 1.03 "InChI=1S/C19H18N4O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,20,21)(H2,22,23,24)" 1LJ InChIKey InChI 1.03 CYPHXCMPISHSDL-UHFFFAOYSA-N 1LJ SMILES_CANONICAL CACTVS 3.370 "Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccccc3)cn1" 1LJ SMILES CACTVS 3.370 "Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccccc3)cn1" 1LJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(nc3)N" 1LJ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(nc3)N" # 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 1LJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea" 1LJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(6-azanylpyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1LJ "Create component" 2013-03-19 RCSB 1LJ "Initial release" 2013-05-29 RCSB #