data_4OK # _chem_comp.id 4OK _chem_comp.name "3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 Cl2 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-28 _chem_comp.pdbx_modified_date 2015-05-29 _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 468.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4OK _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 4ZIM _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 4OK C13 C1 C 0 1 Y N N -1.075 44.685 5.506 4.204 -0.505 0.716 C13 4OK 1 4OK C18 C2 C 0 1 Y N N -0.672 49.166 -1.585 -5.218 1.057 -0.002 C18 4OK 2 4OK C17 C3 C 0 1 Y N N -1.074 49.104 -2.912 -4.871 2.372 0.267 C17 4OK 3 4OK C16 C4 C 0 1 Y N N -4.023 44.873 1.954 0.128 -2.588 -0.041 C16 4OK 4 4OK C15 C5 C 0 1 Y N N -3.332 44.179 3.972 2.381 -2.540 0.198 C15 4OK 5 4OK C19 C6 C 0 1 N N N 0.210 44.908 6.242 5.183 0.566 0.990 C19 4OK 6 4OK C20 C7 C 0 1 N N N -6.149 44.714 0.587 -1.595 -4.328 -0.528 C20 4OK 7 4OK C21 C8 C 0 1 N N N -0.959 46.349 7.941 4.085 1.954 -0.710 C21 4OK 8 4OK C22 C9 C 0 1 N N N 1.333 45.599 8.310 6.159 2.759 0.480 C22 4OK 9 4OK C23 C10 C 0 1 N N N -1.317 45.787 9.288 4.744 2.391 -2.023 C23 4OK 10 4OK C24 C11 C 0 1 N N N 0.892 45.058 9.644 6.717 3.157 -0.891 C24 4OK 11 4OK C11 C12 C 0 1 Y N N -2.233 47.424 -1.009 -2.907 0.423 0.143 C11 4OK 12 4OK C12 C13 C 0 1 Y N N -2.880 46.584 0.022 -1.854 -0.622 0.079 C12 4OK 13 4OK C1 C14 C 0 1 Y N N -2.596 47.343 -2.351 -2.562 1.746 0.408 C1 4OK 14 4OK C2 C15 C 0 1 Y N N -2.109 43.887 6.007 4.638 -1.825 0.543 C2 4OK 15 4OK C3 C16 C 0 1 Y N N -3.242 43.623 5.251 3.743 -2.822 0.289 C3 4OK 16 4OK C4 C17 C 0 1 Y N N -2.028 48.174 -3.297 -3.545 2.714 0.472 C4 4OK 17 4OK C5 C18 C 0 1 Y N N -2.175 46.224 1.168 -0.521 -0.277 0.285 C5 4OK 18 4OK C6 C19 C 0 1 Y N N -1.181 45.236 4.233 2.846 -0.204 0.635 C6 4OK 19 4OK C7 C20 C 0 1 Y N N -4.188 46.108 -0.140 -2.202 -1.943 -0.186 C7 4OK 20 4OK C8 C21 C 0 1 Y N N -1.247 48.338 -0.643 -4.242 0.082 -0.062 C8 4OK 21 4OK C9 C22 C 0 1 Y N N -2.734 45.404 2.141 0.467 -1.253 0.226 C9 4OK 22 4OK C10 C23 C 0 1 Y N N -2.301 44.981 3.450 1.934 -1.220 0.382 C10 4OK 23 4OK C14 C24 C 0 1 Y N N -4.759 45.240 0.804 -1.221 -2.929 -0.247 C14 4OK 24 4OK N25 N1 N 0 1 Y N N -4.368 44.116 3.057 1.282 -3.339 -0.043 N25 4OK 25 4OK N26 N2 N 0 1 N N N 0.187 45.612 7.392 5.144 1.712 0.283 N26 4OK 26 4OK N27 N3 N 0 1 N N N -6.713 44.858 -0.643 -2.888 -4.653 -0.725 N27 4OK 27 4OK O28 O1 O 0 1 N N N 1.238 44.400 5.824 6.025 0.413 1.854 O28 4OK 28 4OK O29 O2 O 0 1 N N N -6.736 44.145 1.513 -0.737 -5.188 -0.582 O29 4OK 29 4OK O30 O3 O 0 1 N N N -0.201 45.816 10.179 5.632 3.480 -1.764 O30 4OK 30 4OK CL1 CL1 CL 0 0 N N N -0.481 50.247 -4.075 -6.102 3.593 0.348 CL1 4OK 31 4OK CL2 CL2 CL 0 0 N N N 0.573 50.262 -1.081 -6.882 0.635 -0.258 CL2 4OK 32 4OK H1 H1 H 0 1 N N N -0.696 47.412 8.045 3.420 2.741 -0.353 H1 4OK 33 4OK H2 H2 H 0 1 N N N -1.819 46.249 7.262 3.516 1.038 -0.871 H2 4OK 34 4OK H3 H3 H 0 1 N N N 2.127 44.959 7.898 6.964 2.376 1.107 H3 4OK 35 4OK H4 H4 H 0 1 N N N 1.715 46.623 8.436 5.704 3.627 0.957 H4 4OK 36 4OK H5 H5 H 0 1 N N N -2.134 46.384 9.719 5.304 1.556 -2.445 H5 4OK 37 4OK H6 H6 H 0 1 N N N -1.649 44.746 9.164 3.975 2.707 -2.728 H6 4OK 38 4OK H7 H7 H 0 1 N N N 0.575 44.012 9.519 7.368 4.024 -0.782 H7 4OK 39 4OK H8 H8 H 0 1 N N N 1.737 45.104 10.346 7.285 2.325 -1.308 H8 4OK 40 4OK H9 H9 H 0 1 N N N -3.335 46.617 -2.658 -1.529 2.015 0.568 H9 4OK 41 4OK H10 H10 H 0 1 N N N -2.024 43.469 6.999 5.691 -2.055 0.610 H10 4OK 42 4OK H11 H11 H 0 1 N N N -4.035 43.003 5.641 4.091 -3.836 0.157 H11 4OK 43 4OK H12 H12 H 0 1 N N N -2.326 48.100 -4.332 -3.280 3.739 0.681 H12 4OK 44 4OK H13 H13 H 0 1 N N N -1.169 46.591 1.304 -0.254 0.749 0.490 H13 4OK 45 4OK H14 H14 H 0 1 N N N -0.390 45.864 3.851 2.504 0.812 0.767 H14 4OK 46 4OK H15 H15 H 0 1 N N N -4.764 46.413 -1.001 -3.238 -2.205 -0.344 H15 4OK 47 4OK H16 H16 H 0 1 N N N -0.930 48.399 0.388 -4.514 -0.943 -0.268 H16 4OK 48 4OK H17 H17 H 0 1 N N N -5.222 43.609 3.174 1.319 -4.295 -0.203 H17 4OK 49 4OK H18 H18 H 0 1 N N N -7.629 44.498 -0.818 -3.572 -3.967 -0.683 H18 4OK 50 4OK H19 H19 H 0 1 N N N -6.211 45.324 -1.372 -3.134 -5.573 -0.910 H19 4OK 51 # 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 4OK CL1 C17 SING N N 1 4OK C4 C17 DOUB Y N 2 4OK C4 C1 SING Y N 3 4OK C17 C18 SING Y N 4 4OK C1 C11 DOUB Y N 5 4OK C18 CL2 SING N N 6 4OK C18 C8 DOUB Y N 7 4OK C11 C8 SING Y N 8 4OK C11 C12 SING N N 9 4OK N27 C20 SING N N 10 4OK C7 C12 DOUB Y N 11 4OK C7 C14 SING Y N 12 4OK C12 C5 SING Y N 13 4OK C20 C14 SING N N 14 4OK C20 O29 DOUB N N 15 4OK C14 C16 DOUB Y N 16 4OK C5 C9 DOUB Y N 17 4OK C16 C9 SING Y N 18 4OK C16 N25 SING Y N 19 4OK C9 C10 SING Y N 20 4OK N25 C15 SING Y N 21 4OK C10 C15 DOUB Y N 22 4OK C10 C6 SING Y N 23 4OK C15 C3 SING Y N 24 4OK C6 C13 DOUB Y N 25 4OK C3 C2 DOUB Y N 26 4OK C13 C2 SING Y N 27 4OK C13 C19 SING N N 28 4OK O28 C19 DOUB N N 29 4OK C19 N26 SING N N 30 4OK N26 C21 SING N N 31 4OK N26 C22 SING N N 32 4OK C21 C23 SING N N 33 4OK C22 C24 SING N N 34 4OK C23 O30 SING N N 35 4OK C24 O30 SING N N 36 4OK C21 H1 SING N N 37 4OK C21 H2 SING N N 38 4OK C22 H3 SING N N 39 4OK C22 H4 SING N N 40 4OK C23 H5 SING N N 41 4OK C23 H6 SING N N 42 4OK C24 H7 SING N N 43 4OK C24 H8 SING N N 44 4OK C1 H9 SING N N 45 4OK C2 H10 SING N N 46 4OK C3 H11 SING N N 47 4OK C4 H12 SING N N 48 4OK C5 H13 SING N N 49 4OK C6 H14 SING N N 50 4OK C7 H15 SING N N 51 4OK C8 H16 SING N N 52 4OK N25 H17 SING N N 53 4OK N27 H18 SING N N 54 4OK N27 H19 SING N N 55 # 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 4OK SMILES ACDLabs 12.01 "c1(ccc2c(c1)c4c(n2)c(C(=O)N)cc(c3cc(Cl)c(cc3)Cl)c4)C(N5CCOCC5)=O" 4OK InChI InChI 1.03 "InChI=1S/C24H19Cl2N3O3/c25-19-3-1-13(12-20(19)26)15-10-17-16-9-14(24(31)29-5-7-32-8-6-29)2-4-21(16)28-22(17)18(11-15)23(27)30/h1-4,9-12,28H,5-8H2,(H2,27,30)" 4OK InChIKey InChI 1.03 FYEWVKCORNQLFP-UHFFFAOYSA-N 4OK SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cc(cc2c1[nH]c3ccc(cc23)C(=O)N4CCOCC4)c5ccc(Cl)c(Cl)c5" 4OK SMILES CACTVS 3.385 "NC(=O)c1cc(cc2c1[nH]c3ccc(cc23)C(=O)N4CCOCC4)c5ccc(Cl)c(Cl)c5" 4OK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1c2cc3c4cc(ccc4[nH]c3c(c2)C(=O)N)C(=O)N5CCOCC5)Cl)Cl" 4OK SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1c2cc3c4cc(ccc4[nH]c3c(c2)C(=O)N)C(=O)N5CCOCC5)Cl)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 4OK "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide" 4OK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(3,4-dichlorophenyl)-6-morpholin-4-ylcarbonyl-9H-carbazole-1-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 4OK "Create component" 2015-04-28 RCSB 4OK "Initial release" 2015-06-03 RCSB #