data_0TX # _chem_comp.id 0TX _chem_comp.name "(4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-12 _chem_comp.pdbx_modified_date 2013-03-08 _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 319.872 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0TX _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 4FGK _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 0TX CL CL CL 0 0 N N N 23.534 -12.299 -12.927 5.428 2.461 0.437 CL 0TX 1 0TX N1 N1 N 0 1 Y N N 20.149 -15.978 -12.533 3.269 -1.610 -1.674 N1 0TX 2 0TX C1 C1 C 0 1 Y N N 19.650 -17.188 -12.726 2.305 -2.492 -1.808 C1 0TX 3 0TX C2 C2 C 0 1 Y N N 20.339 -18.154 -13.434 1.159 -2.449 -1.027 C2 0TX 4 0TX C3 C3 C 0 1 Y N N 21.580 -17.851 -13.991 1.015 -1.452 -0.074 C3 0TX 5 0TX C4 C4 C 0 1 Y N N 22.102 -16.547 -13.775 2.061 -0.509 0.061 C4 0TX 6 0TX C5 C5 C 0 1 Y N N 23.338 -16.125 -14.295 1.991 0.529 1.002 C5 0TX 7 0TX C6 C6 C 0 1 Y N N 23.794 -14.823 -14.046 3.018 1.418 1.102 C6 0TX 8 0TX C7 C7 C 0 1 Y N N 23.030 -13.936 -13.295 4.139 1.309 0.280 C7 0TX 9 0TX C8 C8 C 0 1 Y N N 21.824 -14.345 -12.819 4.238 0.313 -0.644 C8 0TX 10 0TX C9 C9 C 0 1 Y N N 21.327 -15.624 -13.027 3.197 -0.622 -0.775 C9 0TX 11 0TX N2 N2 N 0 1 N N N 22.340 -18.818 -14.764 -0.118 -1.382 0.722 N2 0TX 12 0TX C10 C10 C 0 1 N N S 22.075 -20.252 -14.699 -1.187 -2.371 0.563 C10 0TX 13 0TX C11 C11 C 0 1 N N N 23.360 -21.058 -14.838 -2.511 -1.773 1.042 C11 0TX 14 0TX C12 C12 C 0 1 N N N 24.417 -20.540 -13.842 -2.901 -0.605 0.133 C12 0TX 15 0TX C13 C13 C 0 1 N N N 25.161 -21.714 -13.202 -4.226 -0.007 0.612 C13 0TX 16 0TX N3 N3 N 0 1 N N N 26.437 -21.267 -12.575 -4.600 1.114 -0.260 N3 0TX 17 0TX C14 C14 C 0 1 N N N 27.487 -21.168 -13.586 -5.971 1.562 0.018 C14 0TX 18 0TX C15 C15 C 0 1 N N N 28.099 -22.512 -13.861 -6.965 0.570 -0.590 C15 0TX 19 0TX C16 C16 C 0 1 N N N 26.329 -20.011 -11.813 -3.647 2.224 -0.130 C16 0TX 20 0TX C17 C17 C 0 1 N N N 25.421 -20.149 -10.653 -3.834 3.197 -1.296 C17 0TX 21 0TX C18 C18 C 0 1 N N N 21.098 -20.576 -15.773 -0.860 -3.614 1.393 C18 0TX 22 0TX H11 H11 H 0 1 N N N 18.678 -17.427 -12.319 2.407 -3.273 -2.548 H11 0TX 23 0TX H21 H21 H 0 1 N N N 19.917 -19.141 -13.555 0.383 -3.188 -1.161 H21 0TX 24 0TX H51 H51 H 0 1 N N N 23.936 -16.803 -14.886 1.127 0.622 1.643 H51 0TX 25 0TX H61 H61 H 0 1 N N N 24.748 -14.506 -14.441 2.963 2.217 1.826 H61 0TX 26 0TX H81 H81 H 0 1 N N N 21.227 -13.644 -12.255 5.112 0.243 -1.274 H81 0TX 27 0TX HN21 HN21 H 0 0 N N N 23.296 -18.699 -14.496 -0.203 -0.679 1.384 HN21 0TX 28 0TX H101 H101 H 0 0 N N N 21.622 -20.491 -13.726 -1.273 -2.648 -0.488 H101 0TX 29 0TX H112 H112 H 0 0 N N N 23.150 -22.117 -14.629 -3.289 -2.536 1.007 H112 0TX 30 0TX H111 H111 H 0 0 N N N 23.745 -20.956 -15.863 -2.399 -1.415 2.066 H111 0TX 31 0TX H121 H121 H 0 0 N N N 25.136 -19.901 -14.375 -2.124 0.158 0.168 H121 0TX 32 0TX H122 H122 H 0 0 N N N 23.919 -19.954 -13.056 -3.014 -0.963 -0.890 H122 0TX 33 0TX H132 H132 H 0 0 N N N 24.521 -22.166 -12.430 -5.003 -0.770 0.577 H132 0TX 34 0TX H131 H131 H 0 0 N N N 25.385 -22.462 -13.977 -4.113 0.351 1.636 H131 0TX 35 0TX H142 H142 H 0 0 N N N 28.269 -20.484 -13.226 -6.125 1.616 1.095 H142 0TX 36 0TX H141 H141 H 0 0 N N N 27.054 -20.773 -14.517 -6.128 2.547 -0.422 H141 0TX 37 0TX H151 H151 H 0 0 N N N 28.885 -22.409 -14.624 -7.976 0.966 -0.498 H151 0TX 38 0TX H153 H153 H 0 0 N N N 28.538 -22.911 -12.935 -6.729 0.417 -1.643 H153 0TX 39 0TX H152 H152 H 0 0 N N N 27.323 -23.201 -14.225 -6.898 -0.381 -0.061 H152 0TX 40 0TX H162 H162 H 0 0 N N N 27.328 -19.727 -11.451 -3.824 2.747 0.811 H162 0TX 41 0TX H161 H161 H 0 0 N N N 25.942 -19.224 -12.477 -2.630 1.833 -0.142 H161 0TX 42 0TX H171 H171 H 0 0 N N N 25.368 -19.193 -10.112 -3.162 4.046 -1.172 H171 0TX 43 0TX H172 H172 H 0 0 N N N 24.417 -20.427 -11.005 -3.607 2.688 -2.233 H172 0TX 44 0TX H173 H173 H 0 0 N N N 25.803 -20.930 -9.979 -4.865 3.549 -1.314 H173 0TX 45 0TX H182 H182 H 0 0 N N N 20.188 -19.974 -15.635 -1.655 -4.350 1.275 H182 0TX 46 0TX H181 H181 H 0 0 N N N 21.542 -20.349 -16.753 0.083 -4.041 1.052 H181 0TX 47 0TX H183 H183 H 0 0 N N N 20.841 -21.645 -15.725 -0.774 -3.338 2.444 H183 0TX 48 # 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 0TX C18 C10 SING N N 1 0TX C11 C10 SING N N 2 0TX C11 C12 SING N N 3 0TX N2 C10 SING N N 4 0TX N2 C3 SING N N 5 0TX C5 C6 DOUB Y N 6 0TX C5 C4 SING Y N 7 0TX C6 C7 SING Y N 8 0TX C3 C4 DOUB Y N 9 0TX C3 C2 SING Y N 10 0TX C15 C14 SING N N 11 0TX C12 C13 SING N N 12 0TX C4 C9 SING Y N 13 0TX C14 N3 SING N N 14 0TX C2 C1 DOUB Y N 15 0TX C7 CL SING N N 16 0TX C7 C8 DOUB Y N 17 0TX C13 N3 SING N N 18 0TX C9 C8 SING Y N 19 0TX C9 N1 DOUB Y N 20 0TX C1 N1 SING Y N 21 0TX N3 C16 SING N N 22 0TX C16 C17 SING N N 23 0TX C1 H11 SING N N 24 0TX C2 H21 SING N N 25 0TX C5 H51 SING N N 26 0TX C6 H61 SING N N 27 0TX C8 H81 SING N N 28 0TX N2 HN21 SING N N 29 0TX C10 H101 SING N N 30 0TX C11 H112 SING N N 31 0TX C11 H111 SING N N 32 0TX C12 H121 SING N N 33 0TX C12 H122 SING N N 34 0TX C13 H132 SING N N 35 0TX C13 H131 SING N N 36 0TX C14 H142 SING N N 37 0TX C14 H141 SING N N 38 0TX C15 H151 SING N N 39 0TX C15 H153 SING N N 40 0TX C15 H152 SING N N 41 0TX C16 H162 SING N N 42 0TX C16 H161 SING N N 43 0TX C17 H171 SING N N 44 0TX C17 H172 SING N N 45 0TX C17 H173 SING N N 46 0TX C18 H182 SING N N 47 0TX C18 H181 SING N N 48 0TX C18 H183 SING N N 49 # 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 0TX SMILES ACDLabs 12.01 "Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC" 0TX InChI InChI 1.03 "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1" 0TX InChIKey InChI 1.03 WHTVZRBIWZFKQO-AWEZNQCLSA-N 0TX SMILES_CANONICAL CACTVS 3.370 "CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12" 0TX SMILES CACTVS 3.370 "CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12" 0TX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl" 0TX SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)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 0TX "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine" 0TX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-N4-(7-chloranylquinolin-4-yl)-N1,N1-diethyl-pentane-1,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0TX "Create component" 2012-06-12 RCSB 0TX "Initial release" 2013-03-13 RCSB #