data_387 # _chem_comp.id 387 _chem_comp.name "1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 Cl2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-07 _chem_comp.pdbx_modified_date 2012-09-28 _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 368.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 387 _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 3U1E _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 387 CAI CAI C 0 1 Y N N -39.790 -13.404 -7.053 5.032 -1.083 0.704 CAI 387 1 387 CAU CAU C 0 1 Y N N -39.188 -14.659 -7.061 6.279 -1.193 0.113 CAU 387 2 387 CLC CLC CL 0 0 N N N -37.450 -14.892 -7.033 7.063 -2.739 0.024 CLC 387 3 387 CAH CAH C 0 1 Y N N -40.011 -15.779 -7.083 6.899 -0.071 -0.406 CAH 387 4 387 CAV CAV C 0 1 Y N N -41.394 -15.663 -7.091 6.273 1.161 -0.334 CAV 387 5 387 CLD CLD CL 0 0 N N N -42.341 -17.110 -7.109 7.051 2.569 -0.986 CLD 387 6 387 CAJ CAJ C 0 1 Y N N -42.000 -14.409 -7.079 5.027 1.269 0.256 CAJ 387 7 387 CAW CAW C 0 1 Y N N -41.191 -13.275 -7.093 4.405 0.147 0.770 CAW 387 8 387 CAO CAO C 0 1 N N N -41.813 -11.864 -7.041 3.047 0.266 1.413 CAO 387 9 387 NAP NAP N 0 1 N N N -42.672 -11.298 -8.085 2.005 0.076 0.396 NAP 387 10 387 CAM CAM C 0 1 N N N -43.218 -12.167 -9.158 0.665 0.186 0.987 CAM 387 11 387 CAL CAL C 0 1 N N N -44.038 -11.233 -10.081 -0.391 -0.018 -0.101 CAL 387 12 387 CAN CAN C 0 1 N N N -44.900 -11.932 -11.140 -1.787 0.097 0.516 CAN 387 13 387 NAQ NAQ N 0 1 N N N -44.118 -12.829 -12.005 -2.798 -0.098 -0.526 NAQ 387 14 387 CAS CAS C 0 1 N N N -44.719 -13.697 -12.817 -4.108 -0.040 -0.213 CAS 387 15 387 OAA OAA O 0 1 N N N -45.951 -13.739 -12.853 -4.450 0.173 0.934 OAA 387 16 387 NAR NAR N 0 1 N N N -43.920 -14.445 -13.604 -5.038 -0.219 -1.172 NAR 387 17 387 CAX CAX C 0 1 Y N N -44.322 -15.466 -14.412 -6.395 -0.256 -0.832 CAX 387 18 387 CAK CAK C 0 1 Y N N -45.624 -15.643 -14.868 -6.876 0.546 0.194 CAK 387 19 387 CAG CAG C 0 1 Y N N -43.379 -16.435 -14.763 -7.264 -1.090 -1.524 CAG 387 20 387 CAE CAE C 0 1 Y N N -43.723 -17.531 -15.549 -8.603 -1.126 -1.189 CAE 387 21 387 CAF CAF C 0 1 Y N N -45.026 -17.684 -16.009 -9.083 -0.332 -0.164 CAF 387 22 387 CAT CAT C 0 1 Y N N -45.978 -16.735 -15.663 -8.221 0.507 0.528 CAT 387 23 387 OAB OAB O 0 1 N N N -47.260 -16.868 -16.101 -8.694 1.286 1.535 OAB 387 24 387 H1 H1 H 0 1 N N N -39.174 -12.518 -7.016 4.548 -1.959 1.109 H1 387 25 387 H2 H2 H 0 1 N N N -39.564 -16.762 -7.094 7.872 -0.156 -0.867 H2 387 26 387 H3 H3 H 0 1 N N N -43.076 -14.318 -7.059 4.538 2.231 0.313 H3 387 27 387 H4 H4 H 0 1 N N N -40.953 -11.181 -6.985 2.943 -0.495 2.187 H4 387 28 387 H5 H5 H 0 1 N N N -43.858 -12.954 -8.733 0.544 -0.576 1.758 H5 387 29 387 H6 H6 H 0 1 N N N -42.404 -12.651 -9.718 0.544 1.174 1.431 H6 387 30 387 H7 H7 H 0 1 N N N -43.325 -10.585 -10.612 -0.271 0.744 -0.871 H7 387 31 387 H8 H8 H 0 1 N N N -44.714 -10.647 -9.441 -0.270 -1.006 -0.545 H8 387 32 387 H9 H9 H 0 1 N N N -45.368 -11.162 -11.771 -1.907 -0.665 1.286 H9 387 33 387 H10 H10 H 0 1 N N N -45.668 -12.528 -10.625 -1.908 1.085 0.960 H10 387 34 387 H11 H11 H 0 1 N N N -43.119 -12.786 -11.983 -2.525 -0.268 -1.441 H11 387 35 387 H12 H12 H 0 1 N N N -42.943 -14.231 -13.594 -4.767 -0.323 -2.097 H12 387 36 387 H13 H13 H 0 1 N N N -46.379 -14.919 -14.601 -6.204 1.198 0.731 H13 387 37 387 H14 H14 H 0 1 N N N -42.361 -16.332 -14.417 -6.891 -1.712 -2.325 H14 387 38 387 H15 H15 H 0 1 N N N -42.974 -18.266 -15.803 -9.277 -1.775 -1.728 H15 387 39 387 H16 H16 H 0 1 N N N -45.294 -18.529 -16.626 -10.131 -0.363 0.096 H16 387 40 387 H17 H17 H 0 1 N N N -47.782 -16.142 -15.780 -8.665 0.865 2.405 H17 387 41 387 H18 H18 H 0 1 N N N -42.437 -11.866 -6.135 2.942 1.255 1.860 H18 387 42 387 H19 H19 H 0 1 N N N -42.123 -10.602 -8.547 2.120 -0.807 -0.079 H19 387 43 # 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 387 OAB CAT SING N N 1 387 CAF CAT DOUB Y N 2 387 CAF CAE SING Y N 3 387 CAT CAK SING Y N 4 387 CAE CAG DOUB Y N 5 387 CAK CAX DOUB Y N 6 387 CAG CAX SING Y N 7 387 CAX NAR SING N N 8 387 NAR CAS SING N N 9 387 OAA CAS DOUB N N 10 387 CAS NAQ SING N N 11 387 NAQ CAN SING N N 12 387 CAN CAL SING N N 13 387 CAL CAM SING N N 14 387 CAM NAP SING N N 15 387 NAP CAO SING N N 16 387 CLD CAV SING N N 17 387 CAW CAJ DOUB Y N 18 387 CAW CAI SING Y N 19 387 CAW CAO SING N N 20 387 CAV CAH DOUB Y N 21 387 CAV CAJ SING Y N 22 387 CAH CAU SING Y N 23 387 CAU CAI DOUB Y N 24 387 CAU CLC SING N N 25 387 CAI H1 SING N N 26 387 CAH H2 SING N N 27 387 CAJ H3 SING N N 28 387 CAO H4 SING N N 29 387 CAM H5 SING N N 30 387 CAM H6 SING N N 31 387 CAL H7 SING N N 32 387 CAL H8 SING N N 33 387 CAN H9 SING N N 34 387 CAN H10 SING N N 35 387 NAQ H11 SING N N 36 387 NAR H12 SING N N 37 387 CAK H13 SING N N 38 387 CAG H14 SING N N 39 387 CAE H15 SING N N 40 387 CAF H16 SING N N 41 387 OAB H17 SING N N 42 387 CAO H18 SING N N 43 387 NAP H19 SING N N 44 # 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 387 SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2cccc(O)c2" 387 InChI InChI 1.03 "InChI=1S/C17H19Cl2N3O2/c18-13-7-12(8-14(19)9-13)11-20-5-2-6-21-17(24)22-15-3-1-4-16(23)10-15/h1,3-4,7-10,20,23H,2,5-6,11H2,(H2,21,22,24)" 387 InChIKey InChI 1.03 GNDFIQUTHVHDAI-UHFFFAOYSA-N 387 SMILES_CANONICAL CACTVS 3.370 "Oc1cccc(NC(=O)NCCCNCc2cc(Cl)cc(Cl)c2)c1" 387 SMILES CACTVS 3.370 "Oc1cccc(NC(=O)NCCCNCc2cc(Cl)cc(Cl)c2)c1" 387 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(cc(c1)O)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl" 387 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(cc(c1)O)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 387 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea" 387 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[3-[[3,5-bis(chloranyl)phenyl]methylamino]propyl]-3-(3-hydroxyphenyl)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 387 "Create component" 2011-10-07 RCSB 387 "Initial release" 2012-09-28 RCSB #