data_C13 # _chem_comp.id C13 _chem_comp.name "1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-23 _chem_comp.pdbx_modified_date 2012-06-29 _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 352.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C13 _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 3TUN _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 C13 OAA OAA O 0 1 N N N -45.484 -13.827 -12.826 -4.820 -0.215 -1.124 OAA C13 1 C13 CLB CLB CL 0 0 N N N -37.115 -14.955 -7.086 6.683 -2.598 0.818 CLB C13 2 C13 CLC CLC CL 0 0 N N N -42.044 -17.106 -7.106 6.618 2.778 0.282 CLC C13 3 C13 CAD CAD C 0 1 Y N N -44.939 -17.629 -16.019 -9.476 0.123 -0.088 CAD C13 4 C13 CAE CAE C 0 1 Y N N -45.802 -16.648 -15.567 -8.588 -0.638 -0.826 CAE C13 5 C13 CAF CAF C 0 1 Y N N -43.594 -17.560 -15.667 -9.033 0.840 1.008 CAF C13 6 C13 CAG CAG C 0 1 Y N N -45.326 -15.608 -14.772 -7.255 -0.685 -0.469 CAG C13 7 C13 CAH CAH C 0 1 Y N N -43.115 -16.522 -14.873 -7.700 0.797 1.370 CAH C13 8 C13 CAI CAI C 0 1 Y N N -39.681 -15.818 -7.102 6.494 0.080 0.471 CAI C13 9 C13 CAJ CAJ C 0 1 Y N N -39.474 -13.437 -7.022 4.659 -1.227 -0.345 CAJ C13 10 C13 CAK CAK C 0 1 Y N N -41.670 -14.448 -7.025 4.630 1.156 -0.582 CAK C13 11 C13 CAL CAL C 0 1 N N N -43.415 -11.287 -10.199 -0.786 -0.054 0.007 CAL C13 12 C13 CAM CAM C 0 1 N N N -42.670 -12.184 -9.186 0.295 -0.148 -1.072 CAM C13 13 C13 CAN CAN C 0 1 N N N -44.356 -12.012 -11.166 -2.167 -0.136 -0.645 CAN C13 14 C13 CAO CAO C 0 1 N N N -41.587 -11.929 -6.921 2.686 -0.158 -1.453 CAO C13 15 C13 NAP NAP N 0 1 N N N -42.320 -11.312 -8.039 1.621 -0.070 -0.445 NAP C13 16 C13 NAQ NAQ N 0 1 N N N -43.619 -12.912 -12.066 -3.202 -0.045 0.388 NAQ C13 17 C13 NAR NAR N 0 1 N N N -43.492 -14.559 -13.631 -5.456 -0.012 0.995 NAR C13 18 C13 CAS CAS C 0 1 N N N -44.253 -13.782 -12.844 -4.504 -0.095 0.044 CAS C13 19 C13 CAT CAT C 0 1 Y N N -38.857 -14.699 -7.074 5.892 -1.150 0.278 CAT C13 20 C13 CAU CAU C 0 1 Y N N -41.065 -15.690 -7.081 5.863 1.233 0.040 CAU C13 21 C13 CAV CAV C 0 1 Y N N -40.882 -13.310 -7.020 4.029 -0.074 -0.775 CAV C13 22 C13 CAW CAW C 0 1 Y N N -43.978 -15.527 -14.420 -6.806 0.034 0.631 CAW C13 23 C13 HAD HAD H 0 1 N N N -45.303 -18.437 -16.636 -10.518 0.162 -0.372 HAD C13 24 C13 HAE HAE H 0 1 N N N -46.848 -16.688 -15.831 -8.938 -1.197 -1.682 HAE C13 25 C13 HAF HAF H 0 1 N N N -42.913 -18.322 -16.015 -9.729 1.434 1.582 HAF C13 26 C13 HAG HAG H 0 1 N N N -46.012 -14.851 -14.422 -6.562 -1.280 -1.046 HAG C13 27 C13 HAH HAH H 0 1 N N N -42.069 -16.488 -14.607 -7.354 1.357 2.226 HAH C13 28 C13 HAI HAI H 0 1 N N N -39.239 -16.803 -7.141 7.454 0.141 0.961 HAI C13 29 C13 HAJ HAJ H 0 1 N N N -38.861 -12.548 -6.983 4.188 -2.187 -0.495 HAJ C13 30 C13 HAK HAK H 0 1 N N N -42.746 -14.367 -6.986 4.137 2.056 -0.919 HAK C13 31 C13 HAL HAL H 0 1 N N N -44.022 -10.573 -9.623 -0.668 -0.877 0.713 HAL C13 32 C13 HALA HALA H 0 0 N N N -42.654 -10.772 -10.804 -0.689 0.894 0.536 HALA C13 33 C13 HAM HAM H 0 1 N N N -43.314 -13.014 -8.858 0.198 -1.097 -1.600 HAM C13 34 C13 HAMA HAMA H 0 0 N N N -41.762 -12.608 -9.640 0.177 0.674 -1.777 HAMA C13 35 C13 HAN HAN H 0 1 N N N -45.075 -12.606 -10.582 -2.285 0.687 -1.350 HAN C13 36 C13 HANA HANA H 0 0 N N N -44.887 -11.263 -11.772 -2.264 -1.084 -1.174 HANA C13 37 C13 HAO HAO H 0 1 N N N -40.786 -11.216 -6.676 2.606 -1.106 -1.985 HAO C13 38 C13 HAOA HAOA H 0 0 N N N -42.332 -12.045 -6.120 2.584 0.665 -2.161 HAOA C13 39 C13 HNAP HNAP H 0 0 N N N -41.742 -10.578 -8.396 1.712 0.771 0.105 HNAP C13 40 C13 HNAQ HNAQ H 0 0 N N N -42.620 -12.868 -12.093 -2.949 0.051 1.320 HNAQ C13 41 C13 HNAR HNAR H 0 0 N N N -42.504 -14.406 -13.628 -5.204 0.016 1.931 HNAR C13 42 # 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 C13 OAA CAS DOUB N N 1 C13 CLB CAT SING N N 2 C13 CLC CAU SING N N 3 C13 CAD CAE DOUB Y N 4 C13 CAD CAF SING Y N 5 C13 CAE CAG SING Y N 6 C13 CAF CAH DOUB Y N 7 C13 CAG CAW DOUB Y N 8 C13 CAH CAW SING Y N 9 C13 CAI CAT DOUB Y N 10 C13 CAI CAU SING Y N 11 C13 CAJ CAT SING Y N 12 C13 CAJ CAV DOUB Y N 13 C13 CAK CAU DOUB Y N 14 C13 CAK CAV SING Y N 15 C13 CAL CAM SING N N 16 C13 CAL CAN SING N N 17 C13 CAM NAP SING N N 18 C13 CAN NAQ SING N N 19 C13 CAO NAP SING N N 20 C13 CAO CAV SING N N 21 C13 NAQ CAS SING N N 22 C13 NAR CAS SING N N 23 C13 NAR CAW SING N N 24 C13 CAD HAD SING N N 25 C13 CAE HAE SING N N 26 C13 CAF HAF SING N N 27 C13 CAG HAG SING N N 28 C13 CAH HAH SING N N 29 C13 CAI HAI SING N N 30 C13 CAJ HAJ SING N N 31 C13 CAK HAK SING N N 32 C13 CAL HAL SING N N 33 C13 CAL HALA SING N N 34 C13 CAM HAM SING N N 35 C13 CAM HAMA SING N N 36 C13 CAN HAN SING N N 37 C13 CAN HANA SING N N 38 C13 CAO HAO SING N N 39 C13 CAO HAOA SING N N 40 C13 NAP HNAP SING N N 41 C13 NAQ HNAQ SING N N 42 C13 NAR HNAR SING N N 43 # 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 C13 SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2" C13 InChI InChI 1.03 "InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)" C13 InChIKey InChI 1.03 FFIHIYODYIKHMJ-UHFFFAOYSA-N C13 SMILES_CANONICAL CACTVS 3.370 "Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1" C13 SMILES CACTVS 3.370 "Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1" C13 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl" C13 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)NC(=O)NCCCNCc2cc(cc(c2)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 C13 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea" C13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[3-[[3,5-bis(chloranyl)phenyl]methylamino]propyl]-3-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 C13 "Create component" 2011-09-23 RCSB #