data_0JE
# 
_chem_comp.id                                    0JE 
_chem_comp.name                                  "3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 F N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-23 
_chem_comp.pdbx_modified_date                    2012-04-27 
_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                        360.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0JE 
_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        3VF8 
_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 
0JE CAZ CAZ C 0 1 N N N 4.572  -5.006 -16.765 5.433  3.857  0.107  CAZ 0JE 1  
0JE CAY CAY C 0 1 N N N 3.222  -4.553 -16.205 4.318  2.810  0.086  CAY 0JE 2  
0JE OAX OAX O 0 1 N N N 3.393  -3.197 -15.765 4.893  1.502  0.083  OAX 0JE 3  
0JE CAB CAB C 0 1 Y N N 2.255  -2.523 -15.421 4.032  0.449  0.066  CAB 0JE 4  
0JE CAC CAC C 0 1 Y N N 1.020  -2.780 -16.033 2.671  0.676  0.045  CAC 0JE 5  
0JE CAA CAA C 0 1 Y N N 2.354  -1.514 -14.461 4.530  -0.853 0.062  CAA 0JE 6  
0JE FAW FAW F 0 1 N N N 3.542  -1.264 -13.874 5.865  -1.062 0.078  FAW 0JE 7  
0JE CAD CAD C 0 1 Y N N 1.231  -0.767 -14.104 3.667  -1.930 0.044  CAD 0JE 8  
0JE CAH CAH C 0 1 Y N N 0.001  -1.036 -14.706 2.296  -1.718 0.028  CAH 0JE 9  
0JE NAG NAG N 0 1 Y N N -1.206 -0.505 -14.558 1.197  -2.560 0.009  NAG 0JE 10 
0JE CAI CAI C 0 1 Y N N -0.104 -2.030 -15.674 1.787  -0.408 0.026  CAI 0JE 11 
0JE NAE NAE N 0 1 Y N N -1.373 -2.045 -16.076 0.434  -0.502 0.005  NAE 0JE 12 
0JE CAF CAF C 0 1 Y N N -2.047 -1.115 -15.393 0.079  -1.767 0.001  CAF 0JE 13 
0JE CAJ CAJ C 0 1 Y N N -3.403 -0.821 -15.542 -1.307 -2.257 -0.021 CAJ 0JE 14 
0JE NAK NAK N 0 1 Y N N -4.312 -1.419 -16.309 -1.708 -3.566 -0.020 NAK 0JE 15 
0JE NAL NAL N 0 1 Y N N -5.406 -0.853 -16.172 -3.108 -3.585 -0.044 NAL 0JE 16 
0JE CAM CAM C 0 1 Y N N -5.323 0.170  -15.310 -3.550 -2.354 -0.058 CAM 0JE 17 
0JE CAN CAN C 0 1 Y N N -4.063 0.205  -14.886 -2.455 -1.482 -0.038 CAN 0JE 18 
0JE NAO NAO N 0 1 N N N -3.479 1.091  -14.062 -2.510 -0.082 -0.040 NAO 0JE 19 
0JE CAP CAP C 0 1 N N N -3.844 2.367  -13.843 -3.702 0.545  -0.058 CAP 0JE 20 
0JE OAR OAR O 0 1 N N N -4.856 2.866  -14.339 -4.731 -0.104 -0.073 OAR 0JE 21 
0JE NAQ NAQ N 0 1 N N N -3.063 3.081  -13.018 -3.755 1.892  -0.060 NAQ 0JE 22 
0JE CAU CAU C 0 1 N N N -1.847 2.514  -12.407 -5.052 2.574  -0.079 CAU 0JE 23 
0JE CAV CAV C 0 1 N N N -0.628 2.953  -13.220 -5.525 2.812  1.356  CAV 0JE 24 
0JE CAS CAS C 0 1 N N N -3.385 4.480  -12.683 -2.516 2.674  -0.041 CAS 0JE 25 
0JE CAT CAT C 0 1 N N N -2.933 5.395  -13.824 -2.063 2.945  -1.477 CAT 0JE 26 
0JE H1  H1  H 0 1 N N N 4.493  -6.045 -17.118 6.039  3.725  1.003  H1  0JE 27 
0JE H2  H2  H 0 1 N N N 4.858  -4.355 -17.604 6.061  3.738  -0.776 H2  0JE 28 
0JE H3  H3  H 0 1 N N N 5.336  -4.944 -15.976 4.995  4.855  0.109  H3  0JE 29 
0JE H4  H4  H 0 1 N N N 2.451  -4.603 -16.988 3.691  2.929  0.970  H4  0JE 30 
0JE H5  H5  H 0 1 N N N 2.929  -5.192 -15.359 3.712  2.942  -0.810 H5  0JE 31 
0JE H6  H6  H 0 1 N N N 0.937  -3.556 -16.780 2.290  1.686  0.044  H6  0JE 32 
0JE H7  H7  H 0 1 N N N 1.313  0.016  -13.365 4.058  -2.937 0.041  H7  0JE 33 
0JE H8  H8  H 0 1 N N N -1.445 0.231  -13.925 1.215  -3.530 0.001  H8  0JE 34 
0JE H10 H10 H 0 1 N N N -4.139 -2.204 -16.904 -1.127 -4.343 -0.007 H10 0JE 35 
0JE H11 H11 H 0 1 N N N -6.122 0.835  -15.017 -4.588 -2.058 -0.077 H11 0JE 36 
0JE H12 H12 H 0 1 N N N -2.682 0.765  -13.554 -1.689 0.435  -0.027 H12 0JE 37 
0JE H13 H13 H 0 1 N N N -1.913 1.416  -12.406 -4.951 3.531  -0.592 H13 0JE 38 
0JE H14 H14 H 0 1 N N N -1.751 2.877  -11.373 -5.780 1.955  -0.604 H14 0JE 39 
0JE H15 H15 H 0 1 N N N 0.284  2.534  -12.770 -5.626 1.856  1.869  H15 0JE 40 
0JE H16 H16 H 0 1 N N N -0.727 2.590  -14.254 -4.797 3.431  1.881  H16 0JE 41 
0JE H17 H17 H 0 1 N N N -0.564 4.051  -13.221 -6.490 3.320  1.341  H17 0JE 42 
0JE H18 H18 H 0 1 N N N -2.864 4.764  -11.757 -2.692 3.621  0.470  H18 0JE 43 
0JE H19 H19 H 0 1 N N N -4.471 4.582  -12.539 -1.742 2.115  0.485  H19 0JE 44 
0JE H20 H20 H 0 1 N N N -3.173 6.439  -13.574 -2.838 3.504  -2.003 H20 0JE 45 
0JE H21 H21 H 0 1 N N N -1.847 5.293  -13.968 -1.142 3.527  -1.463 H21 0JE 46 
0JE H22 H22 H 0 1 N N N -3.454 5.110  -14.750 -1.888 1.999  -1.988 H22 0JE 47 
# 
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 
0JE CAZ CAY SING N N 1  
0JE NAK NAL SING Y N 2  
0JE NAK CAJ SING Y N 3  
0JE CAY OAX SING N N 4  
0JE NAL CAM DOUB Y N 5  
0JE NAE CAI SING Y N 6  
0JE NAE CAF DOUB Y N 7  
0JE CAC CAI DOUB Y N 8  
0JE CAC CAB SING Y N 9  
0JE OAX CAB SING N N 10 
0JE CAI CAH SING Y N 11 
0JE CAJ CAF SING N N 12 
0JE CAJ CAN DOUB Y N 13 
0JE CAB CAA DOUB Y N 14 
0JE CAF NAG SING Y N 15 
0JE CAM CAN SING Y N 16 
0JE CAN NAO SING N N 17 
0JE CAH NAG SING Y N 18 
0JE CAH CAD DOUB Y N 19 
0JE CAA CAD SING Y N 20 
0JE CAA FAW SING N N 21 
0JE OAR CAP DOUB N N 22 
0JE NAO CAP SING N N 23 
0JE CAP NAQ SING N N 24 
0JE CAT CAS SING N N 25 
0JE CAV CAU SING N N 26 
0JE NAQ CAS SING N N 27 
0JE NAQ CAU SING N N 28 
0JE CAZ H1  SING N N 29 
0JE CAZ H2  SING N N 30 
0JE CAZ H3  SING N N 31 
0JE CAY H4  SING N N 32 
0JE CAY H5  SING N N 33 
0JE CAC H6  SING N N 34 
0JE CAD H7  SING N N 35 
0JE NAG H8  SING N N 36 
0JE NAK H10 SING N N 37 
0JE CAM H11 SING N N 38 
0JE NAO H12 SING N N 39 
0JE CAU H13 SING N N 40 
0JE CAU H14 SING N N 41 
0JE CAV H15 SING N N 42 
0JE CAV H16 SING N N 43 
0JE CAV H17 SING N N 44 
0JE CAS H18 SING N N 45 
0JE CAS H19 SING N N 46 
0JE CAT H20 SING N N 47 
0JE CAT H21 SING N N 48 
0JE CAT H22 SING N N 49 
# 
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 
0JE SMILES           ACDLabs              12.01 "O=C(Nc3c(c2nc1cc(OCC)c(F)cc1n2)nnc3)N(CC)CC"                                                                                                       
0JE InChI            InChI                1.03  "InChI=1S/C17H21FN6O2/c1-4-24(5-2)17(25)22-13-9-19-23-15(13)16-20-11-7-10(18)14(26-6-3)8-12(11)21-16/h7-9H,4-6H2,1-3H3,(H,19,23)(H,20,21)(H,22,25)" 
0JE InChIKey         InChI                1.03  UJXIKUVGGQECLJ-UHFFFAOYSA-N                                                                                                                         
0JE SMILES_CANONICAL CACTVS               3.370 "CCOc1cc2nc([nH]c2cc1F)c3[nH]ncc3NC(=O)N(CC)CC"                                                                                                     
0JE SMILES           CACTVS               3.370 "CCOc1cc2nc([nH]c2cc1F)c3[nH]ncc3NC(=O)N(CC)CC"                                                                                                     
0JE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)C(=O)Nc1cn[nH]c1c2[nH]c3cc(c(cc3n2)OCC)F"                                                                                                   
0JE SMILES           "OpenEye OEToolkits" 1.7.6 "CCN(CC)C(=O)Nc1cn[nH]c1c2[nH]c3cc(c(cc3n2)OCC)F"                                                                                                   
# 
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 
0JE "SYSTEMATIC NAME" ACDLabs              12.01 "3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea"     
0JE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[5-(5-ethoxy-6-fluoranyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethyl-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 
0JE "Create component" 2012-01-23 RCSB 
# 
