data_MON # _chem_comp.id MON _chem_comp.name "4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 Cl N6 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 485.045 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MON _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NDE _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 MON C1 C1 C 0 1 Y N N 110.737 5.532 -105.359 -0.919 0.342 -4.470 C1 MON 1 MON N2 N2 N 0 1 N N N 110.921 4.557 -104.453 -1.435 0.410 -5.749 N2 MON 2 MON N3 N3 N 0 1 Y N N 109.606 6.262 -105.499 0.396 0.306 -4.285 N3 MON 3 MON N4 N4 N 0 1 Y N N 111.641 5.956 -106.299 -1.738 0.317 -3.424 N4 MON 4 MON C5 C5 C 0 1 N N N 112.151 3.792 -104.313 -2.896 0.441 -5.613 C5 MON 5 MON C6 C6 C 0 1 N N N 109.918 4.144 -103.470 -1.094 -0.855 -6.409 C6 MON 6 MON C7 C7 C 0 1 Y N N 109.371 7.253 -106.386 0.893 0.234 -3.054 C7 MON 7 MON C8 C8 C 0 1 Y N N 111.433 6.941 -107.202 -1.241 0.250 -2.192 C8 MON 8 MON C9 C9 C 0 1 N N N 112.177 2.368 -103.656 -3.542 0.394 -6.998 C9 MON 9 MON C10 C10 C 0 1 N N N 109.856 2.697 -102.932 -1.740 -0.902 -7.794 C10 MON 10 MON N11 N11 N 0 1 Y N N 110.303 7.517 -107.171 0.074 0.209 -2.008 N11 MON 11 MON N12 N12 N 0 1 N N N 108.334 8.050 -106.627 2.259 0.192 -2.863 N12 MON 12 MON S13 S13 S 0 1 N N N 112.239 7.705 -108.444 -2.327 0.218 -0.805 S13 MON 13 MON N14 N14 N 0 1 N N N 111.193 2.255 -102.570 -3.202 -0.872 -7.659 N14 MON 14 MON C15 C15 C 0 1 N N N 107.084 8.129 -106.006 2.807 0.119 -1.506 C15 MON 15 MON C16 C16 C 0 1 N N N 113.652 7.907 -109.480 -1.117 0.129 0.538 C16 MON 16 MON C17 C17 C 0 1 N N N 106.395 9.314 -106.732 4.335 0.084 -1.574 C17 MON 17 MON C18 C18 C 0 1 N N N 112.546 8.653 -110.242 -1.849 0.089 1.881 C18 MON 18 MON C19 C19 C 0 1 Y N N 105.090 9.503 -106.108 4.899 0.010 -0.179 C19 MON 19 MON C20 C20 C 0 1 N N N 112.519 9.402 -111.548 -0.826 0.014 3.017 C20 MON 20 MON C21 C21 C 0 1 Y N N 103.924 9.440 -106.873 5.127 -1.220 0.408 C21 MON 21 MON C22 C22 C 0 1 Y N N 105.033 9.731 -104.716 5.186 1.172 0.512 C22 MON 22 MON C23 C23 C 0 1 Y N N 110.991 9.803 -111.510 -1.547 -0.024 4.340 C23 MON 23 MON C24 C24 C 0 1 Y N N 102.681 9.603 -106.235 5.643 -1.292 1.687 C24 MON 24 MON C25 C25 C 0 1 Y N N 103.805 9.891 -104.092 5.698 1.106 1.793 C25 MON 25 MON C26 C26 C 0 1 Y N N 110.536 11.132 -111.719 -1.908 -1.238 4.895 C26 MON 26 MON C27 C27 C 0 1 Y N N 109.996 8.796 -111.230 -1.842 1.153 5.001 C27 MON 27 MON C28 C28 C 0 1 Y N N 102.624 9.821 -104.837 5.933 -0.127 2.383 C28 MON 28 MON C29 C29 C 0 1 Y N N 109.140 11.442 -111.657 -2.568 -1.275 6.108 C29 MON 29 MON C30 C30 C 0 1 Y N N 108.620 9.116 -111.170 -2.507 1.118 6.212 C30 MON 30 MON O31 O31 O 0 1 N N N 101.432 9.961 -104.206 6.441 -0.194 3.641 O31 MON 31 MON C32 C32 C 0 1 Y N N 108.190 10.432 -111.382 -2.869 -0.096 6.768 C32 MON 32 MON CL33 3CL3 CL 0 0 N N N 106.519 10.807 -111.306 -3.698 -0.141 8.292 CL33 MON 33 MON H51 1H5 H 0 1 N N N 112.887 4.430 -103.770 -3.224 -0.419 -5.030 H51 MON 34 MON H52 2H5 H 0 1 N N N 112.615 3.708 -105.323 -3.194 1.358 -5.105 H52 MON 35 MON H61 1H6 H 0 1 N N N 108.913 4.400 -103.879 -0.012 -0.931 -6.511 H61 MON 36 MON H62 2H6 H 0 1 N N N 109.994 4.831 -102.595 -1.461 -1.687 -5.809 H62 MON 37 MON H91 1H9 H 0 1 N N N 113.201 2.099 -103.307 -4.625 0.470 -6.897 H91 MON 38 MON H92 2H9 H 0 1 N N N 112.037 1.566 -104.417 -3.175 1.226 -7.599 H92 MON 39 MON H101 1H10 H 0 0 N N N 109.363 2.002 -103.650 -1.442 -1.819 -8.303 H101 MON 40 MON H102 2H10 H 0 0 N N N 109.135 2.592 -102.088 -1.412 -0.042 -8.377 H102 MON 41 MON H12 H12 H 0 1 N N N 108.127 7.918 -107.617 2.857 0.210 -3.627 H12 MON 42 MON H14 H14 H 0 1 N N N 111.520 2.748 -101.739 -3.578 -0.822 -8.594 H14 MON 43 MON H151 1H15 H 0 0 N N N 107.125 8.227 -104.896 2.444 -0.783 -1.016 H151 MON 44 MON H152 2H15 H 0 0 N N N 106.501 7.178 -106.017 2.489 0.994 -0.939 H152 MON 45 MON H161 1H16 H 0 0 N N N 114.292 7.089 -109.885 -0.515 -0.772 0.426 H161 MON 46 MON H162 2H16 H 0 0 N N N 114.637 8.329 -109.173 -0.470 1.005 0.503 H162 MON 47 MON H171 1H17 H 0 0 N N N 106.335 9.174 -107.836 4.698 0.988 -2.065 H171 MON 48 MON H172 2H17 H 0 0 N N N 107.014 10.241 -106.739 4.654 -0.789 -2.142 H172 MON 49 MON H181 1H18 H 0 0 N N N 112.156 9.389 -109.500 -2.451 0.991 1.994 H181 MON 50 MON H182 2H18 H 0 0 N N N 111.733 7.897 -110.347 -2.496 -0.786 1.917 H182 MON 51 MON H201 1H20 H 0 0 N N N 112.878 8.857 -112.452 -0.179 0.890 2.982 H201 MON 52 MON H202 2H20 H 0 0 N N N 113.257 10.228 -111.674 -0.224 -0.886 2.904 H202 MON 53 MON H21 H21 H 0 1 N N N 103.984 9.265 -107.960 4.901 -2.127 -0.134 H21 MON 54 MON H22 H22 H 0 1 N N N 105.954 9.785 -104.112 5.007 2.132 0.051 H22 MON 55 MON H24 H24 H 0 1 N N N 101.753 9.560 -106.830 5.822 -2.253 2.145 H24 MON 56 MON H25 H25 H 0 1 N N N 103.768 10.074 -103.005 5.922 2.014 2.333 H25 MON 57 MON H26 H26 H 0 1 N N N 111.270 11.927 -111.930 -1.673 -2.158 4.380 H26 MON 58 MON H27 H27 H 0 1 N N N 110.297 7.749 -111.056 -1.560 2.101 4.567 H27 MON 59 MON H29 H29 H 0 1 N N N 108.791 12.475 -111.824 -2.851 -2.223 6.541 H29 MON 60 MON H30 H30 H 0 1 N N N 107.875 8.332 -110.956 -2.741 2.038 6.727 H30 MON 61 MON H31 H31 H 0 1 N N N 101.394 10.107 -103.268 7.404 -0.214 3.553 H31 MON 62 # 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 MON C1 N2 SING N N 1 MON C1 N3 DOUB Y N 2 MON C1 N4 SING Y N 3 MON N2 C5 SING N N 4 MON N2 C6 SING N N 5 MON N3 C7 SING Y N 6 MON N4 C8 DOUB Y N 7 MON C5 C9 SING N N 8 MON C5 H51 SING N N 9 MON C5 H52 SING N N 10 MON C6 C10 SING N N 11 MON C6 H61 SING N N 12 MON C6 H62 SING N N 13 MON C7 N11 DOUB Y N 14 MON C7 N12 SING N N 15 MON C8 N11 SING Y N 16 MON C8 S13 SING N N 17 MON C9 N14 SING N N 18 MON C9 H91 SING N N 19 MON C9 H92 SING N N 20 MON C10 N14 SING N N 21 MON C10 H101 SING N N 22 MON C10 H102 SING N N 23 MON N12 C15 SING N N 24 MON N12 H12 SING N N 25 MON S13 C16 SING N N 26 MON N14 H14 SING N N 27 MON C15 C17 SING N N 28 MON C15 H151 SING N N 29 MON C15 H152 SING N N 30 MON C16 C18 SING N N 31 MON C16 H161 SING N N 32 MON C16 H162 SING N N 33 MON C17 C19 SING N N 34 MON C17 H171 SING N N 35 MON C17 H172 SING N N 36 MON C18 C20 SING N N 37 MON C18 H181 SING N N 38 MON C18 H182 SING N N 39 MON C19 C21 DOUB Y N 40 MON C19 C22 SING Y N 41 MON C20 C23 SING N N 42 MON C20 H201 SING N N 43 MON C20 H202 SING N N 44 MON C21 C24 SING Y N 45 MON C21 H21 SING N N 46 MON C22 C25 DOUB Y N 47 MON C22 H22 SING N N 48 MON C23 C26 DOUB Y N 49 MON C23 C27 SING Y N 50 MON C24 C28 DOUB Y N 51 MON C24 H24 SING N N 52 MON C25 C28 SING Y N 53 MON C25 H25 SING N N 54 MON C26 C29 SING Y N 55 MON C26 H26 SING N N 56 MON C27 C30 DOUB Y N 57 MON C27 H27 SING N N 58 MON C28 O31 SING N N 59 MON C29 C32 DOUB Y N 60 MON C29 H29 SING N N 61 MON C30 C32 SING Y N 62 MON C30 H30 SING N N 63 MON O31 H31 SING N N 64 MON C32 CL33 SING N N 65 # 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 MON SMILES ACDLabs 10.04 "Clc1ccc(cc1)CCCSc2nc(nc(n2)NCCc3ccc(O)cc3)N4CCNCC4" MON SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1" MON SMILES CACTVS 3.341 "Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1" MON SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O" MON SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O" MON InChI InChI 1.03 "InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)" MON InChIKey InChI 1.03 AIBKIFHSQQYXLG-UHFFFAOYSA-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 MON "SYSTEMATIC NAME" ACDLabs 10.04 "4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]ethyl}phenol" MON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[2-[[4-[3-(4-chlorophenyl)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MON "Create component" 2002-12-10 RCSB MON "Modify descriptor" 2011-06-04 RCSB #