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 
# 
