data_3BQ # _chem_comp.id 3BQ _chem_comp.name "1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-22 _chem_comp.pdbx_modified_date 2014-09-12 _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 326.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3BQ _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 4QQN _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 3BQ O O O 0 1 N N N -3.064 -4.313 31.778 -0.426 -0.750 0.180 O 3BQ 1 3BQ C4 C4 C 0 1 N N N -2.029 -4.268 32.443 -0.357 0.386 -0.246 C4 3BQ 2 3BQ N2 N2 N 0 1 N N N -0.771 -4.366 31.907 -1.484 1.082 -0.496 N2 3BQ 3 3BQ C5 C5 C 0 1 Y N N -0.387 -4.856 30.639 -2.730 0.461 -0.370 C5 3BQ 4 3BQ C13 C13 C 0 1 Y N N -1.272 -5.431 29.747 -3.816 1.195 0.057 C13 3BQ 5 3BQ C12 C12 C 0 1 Y N N -0.845 -5.822 28.456 -5.062 0.567 0.180 C12 3BQ 6 3BQ C11 C11 C 0 1 Y N N -1.707 -6.414 27.508 -6.210 1.259 0.610 C11 3BQ 7 3BQ C10 C10 C 0 1 Y N N -1.211 -6.771 26.289 -7.386 0.579 0.705 C10 3BQ 8 3BQ N3 N3 N 0 1 Y N N 0.064 -6.608 25.917 -7.475 -0.710 0.405 N3 3BQ 9 3BQ C9 C9 C 0 1 Y N N 0.894 -6.052 26.797 -6.447 -1.418 -0.002 C9 3BQ 10 3BQ C8 C8 C 0 1 Y N N 0.506 -5.620 28.093 -5.188 -0.812 -0.134 C8 3BQ 11 3BQ C7 C7 C 0 1 Y N N 1.384 -5.031 29.031 -4.060 -1.530 -0.566 C7 3BQ 12 3BQ C6 C6 C 0 1 Y N N 0.945 -4.660 30.268 -2.862 -0.897 -0.683 C6 3BQ 13 3BQ N1 N1 N 0 1 N N N -2.026 -4.097 33.777 0.847 0.953 -0.462 N1 3BQ 14 3BQ C3 C3 C 0 1 N N N -3.164 -3.563 34.512 2.072 0.200 -0.185 C3 3BQ 15 3BQ C2 C2 C 0 1 N N N -3.491 -4.522 35.629 3.289 1.066 -0.513 C2 3BQ 16 3BQ C1 C1 C 0 1 N N N -4.665 -4.133 36.547 4.569 0.289 -0.199 C1 3BQ 17 3BQ C C C 0 1 N N N -4.198 -3.272 37.741 5.786 1.152 -0.536 C 3BQ 18 3BQ N N N 0 1 N N N -4.598 -1.878 37.659 5.807 2.332 0.337 N 3BQ 19 3BQ C18 C18 C 0 1 N N N -5.301 -5.420 37.100 4.605 -0.993 -1.034 C18 3BQ 20 3BQ C17 C17 C 0 1 N N N -6.556 -5.173 37.924 5.885 -1.771 -0.719 C17 3BQ 21 3BQ C16 C16 C 0 1 N N N -7.581 -4.375 37.137 5.911 -2.130 0.768 C16 3BQ 22 3BQ C15 C15 C 0 1 N N N -6.994 -3.073 36.634 5.874 -0.848 1.603 C15 3BQ 23 3BQ C14 C14 C 0 1 N N N -5.741 -3.321 35.805 4.595 -0.071 1.288 C14 3BQ 24 3BQ H1 H1 H 0 1 N N N -0.025 -4.048 32.492 -1.430 2.012 -0.764 H1 3BQ 25 3BQ H2 H2 H 0 1 N N N -2.301 -5.584 30.038 -3.708 2.243 0.293 H2 3BQ 26 3BQ H3 H3 H 0 1 N N N -2.747 -6.582 27.745 -6.159 2.309 0.859 H3 3BQ 27 3BQ H4 H4 H 0 1 N N N -1.892 -7.214 25.577 -8.271 1.104 1.033 H4 3BQ 28 3BQ H5 H5 H 0 1 N N N 1.926 -5.921 26.507 -6.570 -2.466 -0.234 H5 3BQ 29 3BQ H6 H6 H 0 1 N N N 2.418 -4.872 28.764 -4.145 -2.579 -0.807 H6 3BQ 30 3BQ H7 H7 H 0 1 N N N 1.634 -4.210 30.967 -1.998 -1.453 -1.016 H7 3BQ 31 3BQ H8 H8 H 0 1 N N N -1.204 -4.348 34.288 0.902 1.860 -0.802 H8 3BQ 32 3BQ H9 H9 H 0 1 N N N -2.909 -2.577 34.929 2.097 -0.077 0.869 H9 3BQ 33 3BQ H10 H10 H 0 1 N N N -4.029 -3.464 33.840 2.091 -0.702 -0.798 H10 3BQ 34 3BQ H11 H11 H 0 1 N N N -3.730 -5.495 35.175 3.274 1.328 -1.572 H11 3BQ 35 3BQ H12 H12 H 0 1 N N N -2.594 -4.621 36.258 3.260 1.976 0.086 H12 3BQ 36 3BQ H13 H13 H 0 1 N N N -4.622 -3.699 38.662 6.696 0.571 -0.384 H13 3BQ 37 3BQ H14 H14 H 0 1 N N N -3.100 -3.314 37.789 5.728 1.470 -1.577 H14 3BQ 38 3BQ H15 H15 H 0 1 N N N -4.262 -1.386 38.462 6.593 2.927 0.123 H15 3BQ 39 3BQ H16 H16 H 0 1 N N N -4.212 -1.469 36.832 4.939 2.844 0.275 H16 3BQ 40 3BQ H18 H18 H 0 1 N N N -5.564 -6.070 36.253 3.738 -1.608 -0.793 H18 3BQ 41 3BQ H19 H19 H 0 1 N N N -4.561 -5.928 37.736 4.587 -0.737 -2.093 H19 3BQ 42 3BQ H20 H20 H 0 1 N N N -6.995 -6.141 38.208 5.910 -2.684 -1.314 H20 3BQ 43 3BQ H21 H21 H 0 1 N N N -6.285 -4.613 38.831 6.752 -1.156 -0.959 H21 3BQ 44 3BQ H22 H22 H 0 1 N N N -8.440 -4.153 37.788 5.043 -2.745 1.009 H22 3BQ 45 3BQ H23 H23 H 0 1 N N N -7.917 -4.973 36.277 6.822 -2.684 0.992 H23 3BQ 46 3BQ H24 H24 H 0 1 N N N -6.736 -2.439 37.495 5.893 -1.104 2.662 H24 3BQ 47 3BQ H25 H25 H 0 1 N N N -7.741 -2.559 36.011 6.742 -0.233 1.362 H25 3BQ 48 3BQ H26 H26 H 0 1 N N N -5.311 -2.348 35.524 4.569 0.843 1.883 H26 3BQ 49 3BQ H27 H27 H 0 1 N N N -6.028 -3.871 34.897 3.727 -0.685 1.529 H27 3BQ 50 # 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 3BQ N3 C10 DOUB Y N 1 3BQ N3 C9 SING Y N 2 3BQ C10 C11 SING Y N 3 3BQ C9 C8 DOUB Y N 4 3BQ C11 C12 DOUB Y N 5 3BQ C8 C12 SING Y N 6 3BQ C8 C7 SING Y N 7 3BQ C12 C13 SING Y N 8 3BQ C7 C6 DOUB Y N 9 3BQ C13 C5 DOUB Y N 10 3BQ C6 C5 SING Y N 11 3BQ C5 N2 SING N N 12 3BQ O C4 DOUB N N 13 3BQ N2 C4 SING N N 14 3BQ C4 N1 SING N N 15 3BQ N1 C3 SING N N 16 3BQ C3 C2 SING N N 17 3BQ C2 C1 SING N N 18 3BQ C14 C1 SING N N 19 3BQ C14 C15 SING N N 20 3BQ C1 C18 SING N N 21 3BQ C1 C SING N N 22 3BQ C15 C16 SING N N 23 3BQ C18 C17 SING N N 24 3BQ C16 C17 SING N N 25 3BQ N C SING N N 26 3BQ N2 H1 SING N N 27 3BQ C13 H2 SING N N 28 3BQ C11 H3 SING N N 29 3BQ C10 H4 SING N N 30 3BQ C9 H5 SING N N 31 3BQ C7 H6 SING N N 32 3BQ C6 H7 SING N N 33 3BQ N1 H8 SING N N 34 3BQ C3 H9 SING N N 35 3BQ C3 H10 SING N N 36 3BQ C2 H11 SING N N 37 3BQ C2 H12 SING N N 38 3BQ C H13 SING N N 39 3BQ C H14 SING N N 40 3BQ N H15 SING N N 41 3BQ N H16 SING N N 42 3BQ C18 H18 SING N N 43 3BQ C18 H19 SING N N 44 3BQ C17 H20 SING N N 45 3BQ C17 H21 SING N N 46 3BQ C16 H22 SING N N 47 3BQ C16 H23 SING N N 48 3BQ C15 H24 SING N N 49 3BQ C15 H25 SING N N 50 3BQ C14 H26 SING N N 51 3BQ C14 H27 SING N N 52 # 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 3BQ SMILES ACDLabs 12.01 "O=C(NCCC1(CN)CCCCC1)Nc2ccc3c(c2)ccnc3" 3BQ InChI InChI 1.03 "InChI=1S/C19H26N4O/c20-14-19(7-2-1-3-8-19)9-11-22-18(24)23-17-5-4-16-13-21-10-6-15(16)12-17/h4-6,10,12-13H,1-3,7-9,11,14,20H2,(H2,22,23,24)" 3BQ InChIKey InChI 1.03 NYAKHMNXWJGORW-UHFFFAOYSA-N 3BQ SMILES_CANONICAL CACTVS 3.385 "NCC1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2" 3BQ SMILES CACTVS 3.385 "NCC1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2" 3BQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cnccc2cc1NC(=O)NCCC3(CCCCC3)CN" 3BQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cnccc2cc1NC(=O)NCCC3(CCCCC3)CN" # 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 3BQ "SYSTEMATIC NAME" ACDLabs 12.01 "1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea" 3BQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[2-[1-(aminomethyl)cyclohexyl]ethyl]-3-isoquinolin-6-yl-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 3BQ "Create component" 2014-07-22 RCSB 3BQ "Initial release" 2014-09-17 RCSB #