data_415 # _chem_comp.id 415 _chem_comp.name "1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-10 _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 347.839 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 415 _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 3U1G _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 415 CAA CAA C 0 1 N N N -41.416 -17.792 -7.789 7.758 2.621 0.690 CAA 415 1 415 OAS OAS O 0 1 N N N -41.833 -16.773 -6.890 6.482 2.576 0.047 OAS 415 2 415 CAX CAX C 0 1 Y N N -41.063 -15.636 -6.979 5.896 1.355 -0.076 CAX 415 3 415 CAK CAK C 0 1 Y N N -41.661 -14.385 -6.940 4.658 1.238 -0.691 CAK 415 4 415 CAJ CAJ C 0 1 Y N N -39.690 -15.718 -7.073 6.538 0.225 0.407 CAJ 415 5 415 CAU CAU C 0 1 Y N N -38.933 -14.566 -7.133 5.943 -1.016 0.275 CAU 415 6 415 CLC CLC CL 0 0 N N N -37.232 -14.736 -7.240 6.748 -2.433 0.874 CLC 415 7 415 CAI CAI C 0 1 Y N N -39.514 -13.314 -7.101 4.707 -1.130 -0.338 CAI 415 8 415 CAV CAV C 0 1 Y N N -40.904 -13.227 -7.027 4.064 -0.003 -0.815 CAV 415 9 415 CAO CAO C 0 1 N N N -41.598 -11.867 -6.958 2.718 -0.130 -1.482 CAO 415 10 415 NAP NAP N 0 1 N N N -42.161 -11.270 -8.162 1.658 -0.008 -0.473 NAP 415 11 415 CAM CAM C 0 1 N N N -42.763 -12.170 -9.166 0.329 -0.127 -1.088 CAM 415 12 415 CAL CAL C 0 1 N N N -43.510 -11.270 -10.168 -0.746 0.005 -0.008 CAL 415 13 415 CAN CAN C 0 1 N N N -44.427 -12.023 -11.135 -2.130 -0.120 -0.649 CAN 415 14 415 NAQ NAQ N 0 1 N N N -43.658 -12.914 -12.030 -3.160 0.007 0.385 NAQ 415 15 415 CAT CAT C 0 1 N N N -44.277 -13.759 -12.851 -4.464 -0.071 0.051 CAT 415 16 415 OAB OAB O 0 1 N N N -45.509 -13.794 -12.875 -4.784 -0.247 -1.109 OAB 415 17 415 NAR NAR N 0 1 N N N -43.494 -14.519 -13.629 -5.411 0.045 1.002 NAR 415 18 415 CAW CAW C 0 1 Y N N -43.952 -15.486 -14.452 -6.764 0.061 0.644 CAW 415 19 415 CAG CAG C 0 1 Y N N -45.277 -15.569 -14.876 -7.211 -0.710 -0.421 CAG 415 20 415 CAE CAE C 0 1 Y N N -45.704 -16.612 -15.706 -8.547 -0.693 -0.772 CAE 415 21 415 CAD CAD C 0 1 Y N N -44.815 -17.592 -16.117 -9.439 0.092 -0.064 CAD 415 22 415 CAF CAF C 0 1 Y N N -43.488 -17.520 -15.691 -8.997 0.861 0.997 CAF 415 23 415 CAH CAH C 0 1 Y N N -43.064 -16.480 -14.869 -7.663 0.844 1.356 CAH 415 24 415 H1 H1 H 0 1 N N N -42.065 -18.672 -7.673 7.666 2.236 1.705 H1 415 25 415 H2 H2 H 0 1 N N N -41.484 -17.420 -8.822 8.467 2.010 0.132 H2 415 26 415 H3 H3 H 0 1 N N N -40.376 -18.072 -7.568 8.112 3.651 0.722 H3 415 27 415 H4 H4 H 0 1 N N N -42.734 -14.312 -6.840 4.158 2.117 -1.071 H4 415 28 415 H5 H5 H 0 1 N N N -39.207 -16.684 -7.100 7.503 0.314 0.885 H5 415 29 415 H6 H6 H 0 1 N N N -38.906 -12.422 -7.133 4.243 -2.099 -0.440 H6 415 30 415 H7 H7 H 0 1 N N N -40.841 -11.158 -6.592 2.605 0.659 -2.225 H7 415 31 415 H8 H8 H 0 1 N N N -42.438 -11.989 -6.258 2.645 -1.102 -1.970 H8 415 32 415 H9 H9 H 0 1 N N N -41.415 -10.787 -8.620 1.743 0.858 0.038 H9 415 33 415 H11 H11 H 0 1 N N N -43.460 -12.872 -8.685 0.200 0.662 -1.829 H11 415 34 415 H12 H12 H 0 1 N N N -41.983 -12.751 -9.679 0.240 -1.099 -1.574 H12 415 35 415 H13 H13 H 0 1 N N N -42.758 -10.734 -10.765 -0.617 -0.785 0.732 H13 415 36 415 H14 H14 H 0 1 N N N -44.131 -10.568 -9.592 -0.657 0.976 0.477 H14 415 37 415 H15 H15 H 0 1 N N N -44.973 -11.291 -11.748 -2.260 0.670 -1.390 H15 415 38 415 H16 H16 H 0 1 N N N -45.134 -12.631 -10.552 -2.220 -1.091 -1.135 H16 415 39 415 H17 H17 H 0 1 N N N -42.659 -12.881 -12.018 -2.904 0.147 1.310 H17 415 40 415 H18 H18 H 0 1 N N N -42.507 -14.360 -13.598 -5.156 0.117 1.935 H18 415 41 415 H19 H19 H 0 1 N N N -45.985 -14.817 -14.559 -6.515 -1.323 -0.975 H19 415 42 415 H20 H20 H 0 1 N N N -46.734 -16.653 -16.028 -8.895 -1.292 -1.600 H20 415 43 415 H21 H21 H 0 1 N N N -45.143 -18.398 -16.756 -10.483 0.104 -0.340 H21 415 44 415 H22 H22 H 0 1 N N N -42.784 -18.278 -16.002 -9.696 1.473 1.548 H22 415 45 415 H23 H23 H 0 1 N N N -42.033 -16.441 -14.549 -7.319 1.444 2.185 H23 415 46 # 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 415 CAD CAE DOUB Y N 1 415 CAD CAF SING Y N 2 415 CAE CAG SING Y N 3 415 CAF CAH DOUB Y N 4 415 CAG CAW DOUB Y N 5 415 CAH CAW SING Y N 6 415 CAW NAR SING N N 7 415 NAR CAT SING N N 8 415 OAB CAT DOUB N N 9 415 CAT NAQ SING N N 10 415 NAQ CAN SING N N 11 415 CAN CAL SING N N 12 415 CAL CAM SING N N 13 415 CAM NAP SING N N 14 415 NAP CAO SING N N 15 415 CAA OAS SING N N 16 415 CLC CAU SING N N 17 415 CAU CAI DOUB Y N 18 415 CAU CAJ SING Y N 19 415 CAI CAV SING Y N 20 415 CAJ CAX DOUB Y N 21 415 CAV CAO SING N N 22 415 CAV CAK DOUB Y N 23 415 CAX CAK SING Y N 24 415 CAX OAS SING N N 25 415 CAA H1 SING N N 26 415 CAA H2 SING N N 27 415 CAA H3 SING N N 28 415 CAK H4 SING N N 29 415 CAJ H5 SING N N 30 415 CAI H6 SING N N 31 415 CAO H7 SING N N 32 415 CAO H8 SING N N 33 415 NAP H9 SING N N 34 415 CAM H11 SING N N 35 415 CAM H12 SING N N 36 415 CAL H13 SING N N 37 415 CAL H14 SING N N 38 415 CAN H15 SING N N 39 415 CAN H16 SING N N 40 415 NAQ H17 SING N N 41 415 NAR H18 SING N N 42 415 CAG H19 SING N N 43 415 CAE H20 SING N N 44 415 CAD H21 SING N N 45 415 CAF H22 SING N N 46 415 CAH H23 SING N N 47 # 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 415 SMILES ACDLabs 12.01 "Clc1cc(cc(OC)c1)CNCCCNC(=O)Nc2ccccc2" 415 InChI InChI 1.03 "InChI=1S/C18H22ClN3O2/c1-24-17-11-14(10-15(19)12-17)13-20-8-5-9-21-18(23)22-16-6-3-2-4-7-16/h2-4,6-7,10-12,20H,5,8-9,13H2,1H3,(H2,21,22,23)" 415 InChIKey InChI 1.03 UCQXABGZXQUVHG-UHFFFAOYSA-N 415 SMILES_CANONICAL CACTVS 3.370 "COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1" 415 SMILES CACTVS 3.370 "COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1" 415 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccccc2" 415 SMILES "OpenEye OEToolkits" 1.7.2 "COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccccc2" # 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 415 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea" 415 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[3-[(3-chloranyl-5-methoxy-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 415 "Create component" 2011-10-10 RCSB 415 "Initial release" 2012-09-28 RCSB #