data_3ZG # _chem_comp.id 3ZG _chem_comp.name "1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-17 _chem_comp.pdbx_modified_date 2015-02-20 _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 298.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3ZG _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 4RYL _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 3ZG C4 C4 C 0 1 Y N N -4.655 -0.492 -13.011 -3.175 -2.017 -0.355 C4 3ZG 1 3ZG C5 C5 C 0 1 Y N N -4.995 -0.924 -14.260 -4.483 -1.668 -0.475 C5 3ZG 2 3ZG C6 C6 C 0 1 Y N N -5.609 -0.048 -15.192 -4.884 -0.354 -0.179 C6 3ZG 3 3ZG N1 N1 N 0 1 N N N -4.475 1.174 -11.302 -0.878 -1.479 0.179 N1 3ZG 4 3ZG C7 C7 C 0 1 Y N N -6.033 -0.433 -16.492 -6.222 0.056 -0.287 C7 3ZG 5 3ZG C8 C8 C 0 1 Y N N -6.810 1.660 -16.982 -5.669 2.200 0.396 C8 3ZG 6 3ZG N2 N2 N 0 1 Y N N -6.628 0.382 -17.358 -6.552 1.293 0.001 N2 3ZG 7 3ZG C9 C9 C 0 1 Y N N -6.444 2.158 -15.765 -4.347 1.903 0.533 C9 3ZG 8 3ZG C10 C10 C 0 1 Y N N -5.845 1.288 -14.814 -3.915 0.595 0.243 C10 3ZG 9 3ZG C11 C11 C 0 1 Y N N -5.487 1.704 -13.507 -2.574 0.210 0.359 C11 3ZG 10 3ZG C12 C12 C 0 1 N N N -3.303 6.269 -7.600 6.298 -0.404 0.234 C12 3ZG 11 3ZG N3 N3 N 0 1 N N N -4.559 5.537 -7.650 4.934 0.082 -0.043 N3 3ZG 12 3ZG C13 C13 C 0 1 N N N -3.732 7.632 -7.141 7.140 0.878 0.450 C13 3ZG 13 3ZG C14 C14 C 0 1 N N N -4.915 7.401 -6.341 6.513 1.841 -0.593 C14 3ZG 14 3ZG C15 C15 C 0 1 N N N -5.646 6.314 -7.048 5.020 1.452 -0.568 C15 3ZG 15 3ZG O1 O1 O 0 1 N N N -4.475 3.467 -11.364 -0.162 0.497 -0.538 O1 3ZG 16 3ZG C2 C2 C 0 1 N N N -4.386 2.418 -10.740 0.108 -0.602 -0.095 C2 3ZG 17 3ZG N N N 0 1 N N N -4.125 2.402 -9.433 1.393 -0.945 0.122 N 3ZG 18 3ZG C1 C1 C 0 1 N N N -3.630 3.586 -8.771 2.466 0.008 -0.177 C1 3ZG 19 3ZG C C C 0 1 N N N -4.805 4.334 -8.182 3.797 -0.615 0.152 C 3ZG 20 3ZG O O O 0 1 N N N -5.917 3.863 -8.197 3.846 -1.745 0.592 O 3ZG 21 3ZG C3 C3 C 0 1 Y N N -4.903 0.821 -12.612 -2.215 -1.087 0.061 C3 3ZG 22 3ZG H1 H1 H 0 1 N N N -4.186 -1.178 -12.321 -2.873 -3.030 -0.579 H1 3ZG 23 3ZG H2 H2 H 0 1 N N N -4.794 -1.947 -14.543 -5.212 -2.397 -0.797 H2 3ZG 24 3ZG H3 H3 H 0 1 N N N -4.203 0.412 -10.714 -0.661 -2.382 0.459 H3 3ZG 25 3ZG H4 H4 H 0 1 N N N -5.861 -1.455 -16.797 -6.978 -0.646 -0.605 H4 3ZG 26 3ZG H5 H5 H 0 1 N N N -7.274 2.334 -17.686 -6.008 3.201 0.617 H5 3ZG 27 3ZG H6 H6 H 0 1 N N N -6.607 3.199 -15.528 -3.644 2.656 0.856 H6 3ZG 28 3ZG H7 H7 H 0 1 N N N -5.672 2.724 -13.204 -1.828 0.923 0.678 H7 3ZG 29 3ZG H8 H8 H 0 1 N N N -2.605 5.811 -6.884 6.306 -1.019 1.134 H8 3ZG 30 3ZG H9 H9 H 0 1 N N N -2.831 6.315 -8.593 6.681 -0.971 -0.615 H9 3ZG 31 3ZG H10 H10 H 0 1 N N N -2.942 8.103 -6.537 7.014 1.263 1.462 H10 3ZG 32 3ZG H11 H11 H 0 1 N N N -3.967 8.274 -8.003 8.192 0.697 0.231 H11 3ZG 33 3ZG H12 H12 H 0 1 N N N -4.639 7.085 -5.324 6.646 2.879 -0.287 H12 3ZG 34 3ZG H13 H13 H 0 1 N N N -5.531 8.311 -6.288 6.942 1.673 -1.580 H13 3ZG 35 3ZG H14 H14 H 0 1 N N N -6.316 6.722 -7.819 4.611 1.488 -1.578 H14 3ZG 36 3ZG H15 H15 H 0 1 N N N -6.228 5.703 -6.343 4.470 2.133 0.081 H15 3ZG 37 3ZG H16 H16 H 0 1 N N N -4.273 1.564 -8.907 1.609 -1.822 0.475 H16 3ZG 38 3ZG H17 H17 H 0 1 N N N -2.933 3.299 -7.969 2.437 0.268 -1.235 H17 3ZG 39 3ZG H18 H18 H 0 1 N N N -3.109 4.227 -9.498 2.328 0.909 0.422 H18 3ZG 40 # 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 3ZG N2 C8 DOUB Y N 1 3ZG N2 C7 SING Y N 2 3ZG C8 C9 SING Y N 3 3ZG C7 C6 DOUB Y N 4 3ZG C9 C10 DOUB Y N 5 3ZG C6 C10 SING Y N 6 3ZG C6 C5 SING Y N 7 3ZG C10 C11 SING Y N 8 3ZG C5 C4 DOUB Y N 9 3ZG C11 C3 DOUB Y N 10 3ZG C4 C3 SING Y N 11 3ZG C3 N1 SING N N 12 3ZG O1 C2 DOUB N N 13 3ZG N1 C2 SING N N 14 3ZG C2 N SING N N 15 3ZG N C1 SING N N 16 3ZG C1 C SING N N 17 3ZG O C DOUB N N 18 3ZG C N3 SING N N 19 3ZG N3 C12 SING N N 20 3ZG N3 C15 SING N N 21 3ZG C12 C13 SING N N 22 3ZG C13 C14 SING N N 23 3ZG C15 C14 SING N N 24 3ZG C4 H1 SING N N 25 3ZG C5 H2 SING N N 26 3ZG N1 H3 SING N N 27 3ZG C7 H4 SING N N 28 3ZG C8 H5 SING N N 29 3ZG C9 H6 SING N N 30 3ZG C11 H7 SING N N 31 3ZG C12 H8 SING N N 32 3ZG C12 H9 SING N N 33 3ZG C13 H10 SING N N 34 3ZG C13 H11 SING N N 35 3ZG C14 H12 SING N N 36 3ZG C14 H13 SING N N 37 3ZG C15 H14 SING N N 38 3ZG C15 H15 SING N N 39 3ZG N H16 SING N N 40 3ZG C1 H17 SING N N 41 3ZG C1 H18 SING N N 42 # 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 3ZG SMILES ACDLabs 12.01 "O=C(N1CCCC1)CNC(=O)Nc3cc2ccncc2cc3" 3ZG InChI InChI 1.03 "InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)" 3ZG InChIKey InChI 1.03 DMIDPTCQPIJYFE-UHFFFAOYSA-N 3ZG SMILES_CANONICAL CACTVS 3.385 "O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2" 3ZG SMILES CACTVS 3.385 "O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2" 3ZG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3" 3ZG SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3" # 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 3ZG "SYSTEMATIC NAME" ACDLabs 12.01 "1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea" 3ZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-isoquinolin-6-yl-3-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)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 3ZG "Create component" 2014-12-17 RCSB 3ZG "Initial release" 2015-02-25 RCSB #