data_1E0 # _chem_comp.id 1E0 _chem_comp.name "4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-09 _chem_comp.pdbx_modified_date 2014-03-28 _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 353.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1E0 _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 4M13 _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 1E0 N1 N1 N 0 1 Y N N -4.828 8.280 13.177 1.109 0.734 -0.414 N1 1E0 1 1E0 N2 N2 N 0 1 Y N N -5.916 7.625 13.625 0.974 -0.380 -1.040 N2 1E0 2 1E0 C1 C1 C 0 1 Y N N -5.440 6.714 14.530 2.016 -1.158 -0.817 C1 1E0 3 1E0 C2 C2 C 0 1 Y N N -4.010 6.814 14.628 2.893 -0.446 0.043 C2 1E0 4 1E0 C3 C3 C 0 1 Y N N -3.629 7.830 13.745 2.283 0.746 0.275 C3 1E0 5 1E0 N3 N3 N 0 1 N N N -3.240 6.004 15.449 4.128 -0.882 0.547 N3 1E0 6 1E0 C4 C4 C 0 1 N N N -1.843 6.129 15.527 4.845 -0.079 1.359 C4 1E0 7 1E0 N4 N4 N 0 1 N N N -1.211 5.247 16.397 6.032 -0.497 1.842 N4 1E0 8 1E0 O1 O1 O 0 1 N N N -1.196 6.964 14.883 4.422 1.021 1.654 O1 1E0 9 1E0 C5 C5 C 0 1 N N N -6.296 5.788 15.274 2.229 -2.513 -1.359 C5 1E0 10 1E0 N5 N5 N 0 1 N N N -7.637 5.764 14.973 1.306 -3.068 -2.169 N5 1E0 11 1E0 O2 O2 O 0 1 N N N -5.834 5.053 16.155 3.238 -3.129 -1.075 O2 1E0 12 1E0 C6 C6 C 0 1 Y N N -4.934 9.378 12.257 0.186 1.784 -0.440 C6 1E0 13 1E0 C7 C7 C 0 1 Y N N -4.310 9.263 11.040 0.607 3.074 -0.677 C7 1E0 14 1E0 C8 C8 C 0 1 Y N N -4.400 10.327 10.118 -0.304 4.126 -0.711 C8 1E0 15 1E0 C9 C9 C 0 1 Y N N -5.107 11.455 10.433 -1.634 3.910 -0.512 C9 1E0 16 1E0 C10 C10 C 0 1 Y N N -5.672 10.539 12.627 -1.187 1.531 -0.230 C10 1E0 17 1E0 C11 C11 C 0 1 Y N N -5.744 11.583 11.690 -2.105 2.609 -0.267 C11 1E0 18 1E0 C12 C12 C 0 1 Y N N -6.456 12.768 12.026 -3.473 2.359 -0.058 C12 1E0 19 1E0 C13 C13 C 0 1 Y N N -7.074 12.893 13.232 -3.898 1.088 0.176 C13 1E0 20 1E0 C14 C14 C 0 1 Y N N -7.007 11.814 14.166 -2.994 0.023 0.212 C14 1E0 21 1E0 C15 C15 C 0 1 Y N N -6.315 10.667 13.884 -1.658 0.231 0.009 C15 1E0 22 1E0 O3 O3 O 0 1 N N N -7.678 12.067 15.321 -3.448 -1.235 0.448 O3 1E0 23 1E0 C16 C16 C 0 1 N N N -7.697 11.038 16.296 -4.855 -1.390 0.648 C16 1E0 24 1E0 C17 C17 C 0 1 N N N -8.391 11.647 17.518 -5.175 -2.865 0.898 C17 1E0 25 1E0 C18 C18 C 0 1 N N N -7.553 12.766 18.114 -6.681 -3.031 1.112 C18 1E0 26 1E0 H1 H1 H 0 1 N N N -2.630 8.189 13.545 2.658 1.551 0.889 H1 1E0 27 1E0 H2 H2 H 0 1 N N N -3.695 5.307 16.004 4.466 -1.760 0.311 H2 1E0 28 1E0 H4 H4 H 0 1 N N N -0.218 5.281 16.510 6.370 -1.375 1.606 H4 1E0 29 1E0 H3 H3 H 0 1 N N N -1.750 4.578 16.910 6.548 0.080 2.427 H3 1E0 30 1E0 H5 H5 H 0 1 N N N -8.250 5.148 15.468 0.501 -2.576 -2.395 H5 1E0 31 1E0 H6 H6 H 0 1 N N N -8.000 6.363 14.259 1.446 -3.959 -2.525 H6 1E0 32 1E0 H7 H7 H 0 1 N N N -3.757 8.369 10.791 1.657 3.271 -0.839 H7 1E0 33 1E0 H8 H8 H 0 1 N N N -3.909 10.251 9.159 0.049 5.129 -0.898 H8 1E0 34 1E0 H9 H9 H 0 1 N N N -5.180 12.257 9.714 -2.325 4.739 -0.541 H9 1E0 35 1E0 H10 H10 H 0 1 N N N -6.507 13.579 11.315 -4.183 3.172 -0.084 H10 1E0 36 1E0 H11 H11 H 0 1 N N N -7.609 13.798 13.480 -4.950 0.900 0.336 H11 1E0 37 1E0 H12 H12 H 0 1 N N N -6.260 9.869 14.610 -0.969 -0.600 0.035 H12 1E0 38 1E0 H14 H14 H 0 1 N N N -8.261 10.169 15.927 -5.166 -0.800 1.510 H14 1E0 39 1E0 H13 H13 H 0 1 N N N -6.672 10.729 16.550 -5.388 -1.048 -0.239 H13 1E0 40 1E0 H15 H15 H 0 1 N N N -9.368 12.051 17.214 -4.863 -3.456 0.036 H15 1E0 41 1E0 H16 H16 H 0 1 N N N -8.538 10.864 18.276 -4.642 -3.208 1.785 H16 1E0 42 1E0 H18 H18 H 0 1 N N N -8.071 13.187 18.988 -6.992 -2.441 1.974 H18 1E0 43 1E0 H17 H17 H 0 1 N N N -6.576 12.367 18.424 -7.214 -2.689 0.225 H17 1E0 44 1E0 H19 H19 H 0 1 N N N -7.405 13.554 17.361 -6.909 -4.082 1.290 H19 1E0 45 # 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 1E0 C8 C9 DOUB Y N 1 1E0 C8 C7 SING Y N 2 1E0 C9 C11 SING Y N 3 1E0 C7 C6 DOUB Y N 4 1E0 C11 C12 DOUB Y N 5 1E0 C11 C10 SING Y N 6 1E0 C12 C13 SING Y N 7 1E0 C6 C10 SING Y N 8 1E0 C6 N1 SING N N 9 1E0 C10 C15 DOUB Y N 10 1E0 N1 N2 SING Y N 11 1E0 N1 C3 SING Y N 12 1E0 C13 C14 DOUB Y N 13 1E0 N2 C1 DOUB Y N 14 1E0 C3 C2 DOUB Y N 15 1E0 C15 C14 SING Y N 16 1E0 C14 O3 SING N N 17 1E0 C1 C2 SING Y N 18 1E0 C1 C5 SING N N 19 1E0 C2 N3 SING N N 20 1E0 O1 C4 DOUB N N 21 1E0 N5 C5 SING N N 22 1E0 C5 O2 DOUB N N 23 1E0 O3 C16 SING N N 24 1E0 N3 C4 SING N N 25 1E0 C4 N4 SING N N 26 1E0 C16 C17 SING N N 27 1E0 C17 C18 SING N N 28 1E0 C3 H1 SING N N 29 1E0 N3 H2 SING N N 30 1E0 N4 H4 SING N N 31 1E0 N4 H3 SING N N 32 1E0 N5 H5 SING N N 33 1E0 N5 H6 SING N N 34 1E0 C7 H7 SING N N 35 1E0 C8 H8 SING N N 36 1E0 C9 H9 SING N N 37 1E0 C12 H10 SING N N 38 1E0 C13 H11 SING N N 39 1E0 C15 H12 SING N N 40 1E0 C16 H14 SING N N 41 1E0 C16 H13 SING N N 42 1E0 C17 H15 SING N N 43 1E0 C17 H16 SING N N 44 1E0 C18 H18 SING N N 45 1E0 C18 H17 SING N N 46 1E0 C18 H19 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 1E0 SMILES ACDLabs 12.01 "O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OCCC)cc3" 1E0 InChI InChI 1.03 "InChI=1S/C18H19N5O3/c1-2-8-26-12-7-6-11-4-3-5-15(13(11)9-12)23-10-14(21-18(20)25)16(22-23)17(19)24/h3-7,9-10H,2,8H2,1H3,(H2,19,24)(H3,20,21,25)" 1E0 InChIKey InChI 1.03 HDLCJAZFKRTKGX-UHFFFAOYSA-N 1E0 SMILES_CANONICAL CACTVS 3.370 "CCCOc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1" 1E0 SMILES CACTVS 3.370 "CCCOc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1" 1E0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCOc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O)N" 1E0 SMILES "OpenEye OEToolkits" 1.7.6 "CCCOc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O)N" # 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 1E0 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide" 1E0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(aminocarbonylamino)-1-(7-propoxynaphthalen-1-yl)pyrazole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1E0 "Create component" 2013-08-09 RCSB 1E0 "Initial release" 2014-04-02 RCSB #