data_3E0
# 
_chem_comp.id                                    3E0 
_chem_comp.name                                  "4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 F N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-29 
_chem_comp.pdbx_modified_date                    2015-07-24 
_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                        294.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3E0 
_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        4U4K 
_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 
3E0 CAP C1  C 0 1 N N N 30.225 -0.405 4.834 3.878  0.695  0.065  CAP 3E0 1  
3E0 CAQ C2  C 0 1 N N N 30.322 -1.331 3.699 5.129  -0.035 0.560  CAQ 3E0 2  
3E0 OAR O1  O 0 1 N N N 29.333 -2.403 3.789 5.090  -1.393 0.115  OAR 3E0 3  
3E0 CAS C3  C 0 1 N N N 27.968 -1.850 3.665 3.939  -2.113 0.563  CAS 3E0 4  
3E0 CAT C4  C 0 1 N N N 27.753 -0.951 4.832 2.675  -1.404 0.068  CAT 3E0 5  
3E0 NAO N1  N 0 1 N N N 28.772 0.088  4.856 2.682  -0.013 0.543  NAO 3E0 6  
3E0 CAL C5  C 0 1 Y N N 28.382 1.437  4.668 1.526  0.648  0.160  CAL 3E0 7  
3E0 NAK N2  N 0 1 Y N N 27.172 1.817  4.601 0.318  0.265  0.434  NAK 3E0 8  
3E0 SAM S1  S 0 1 Y N N 29.658 2.639  4.587 1.471  2.143  -0.769 SAM 3E0 9  
3E0 CAN C6  C 0 1 Y N N 28.363 3.788  4.372 -0.290 2.118  -0.710 CAN 3E0 10 
3E0 CAJ C7  C 0 1 Y N N 27.148 3.192  4.404 -0.674 1.031  -0.019 CAJ 3E0 11 
3E0 CAI C8  C 0 1 Y N N 25.800 3.762  4.282 -2.101 0.705  0.219  CAI 3E0 12 
3E0 CAH C9  C 0 1 Y N N 24.653 2.984  4.615 -2.980 1.693  0.657  CAH 3E0 13 
3E0 CAG C10 C 0 1 Y N N 23.358 3.462  4.521 -4.308 1.386  0.878  CAG 3E0 14 
3E0 CAF C11 C 0 1 Y N N 23.158 4.780  4.149 -4.770 0.100  0.666  CAF 3E0 15 
3E0 CAB C12 C 0 1 Y N N 24.237 5.536  3.860 -3.905 -0.890 0.231  CAB 3E0 16 
3E0 FAA F1  F 0 1 N N N 24.091 6.843  3.407 -4.364 -2.143 0.020  FAA 3E0 17 
3E0 CAC C13 C 0 1 Y N N 25.564 5.142  3.883 -2.570 -0.593 -0.000 CAC 3E0 18 
3E0 OAD O2  O 0 1 N N N 26.666 5.919  3.558 -1.720 -1.563 -0.427 OAD 3E0 19 
3E0 CAE C14 C 0 1 N N N 26.687 7.279  4.069 -1.588 -1.735 -1.840 CAE 3E0 20 
3E0 H1  H1  H 0 1 N N N 30.466 -0.925 5.773 3.875  1.715  0.450  H1  3E0 21 
3E0 H2  H2  H 0 1 N N N 30.914 0.442  4.696 3.876  0.718  -1.025 H2  3E0 22 
3E0 H3  H3  H 0 1 N N N 31.328 -1.775 3.686 6.018  0.454  0.161  H3  3E0 23 
3E0 H4  H4  H 0 1 N N N 30.156 -0.771 2.767 5.158  -0.010 1.650  H4  3E0 24 
3E0 H5  H5  H 0 1 N N N 27.875 -1.281 2.728 3.966  -3.128 0.165  H5  3E0 25 
3E0 H6  H6  H 0 1 N N N 27.229 -2.664 3.675 3.933  -2.149 1.652  H6  3E0 26 
3E0 H7  H7  H 0 1 N N N 26.760 -0.485 4.754 2.655  -1.416 -1.022 H7  3E0 27 
3E0 H8  H8  H 0 1 N N N 27.811 -1.539 5.760 1.795  -1.917 0.454  H8  3E0 28 
3E0 H9  H9  H 0 1 N N N 28.513 4.848  4.230 -0.948 2.851  -1.152 H9  3E0 29 
3E0 H10 H10 H 0 1 N N N 24.802 1.971  4.958 -2.623 2.699  0.825  H10 3E0 30 
3E0 H11 H11 H 0 1 N N N 22.518 2.818  4.734 -4.988 2.153  1.217  H11 3E0 31 
3E0 H12 H12 H 0 1 N N N 22.162 5.193  4.091 -5.810 -0.133 0.841  H12 3E0 32 
3E0 H13 H13 H 0 1 N N N 27.609 7.781  3.740 -0.881 -2.539 -2.044 H13 3E0 33 
3E0 H14 H14 H 0 1 N N N 25.814 7.828  3.686 -2.558 -1.987 -2.267 H14 3E0 34 
3E0 H15 H15 H 0 1 N N N 26.653 7.258  5.168 -1.224 -0.809 -2.286 H15 3E0 35 
# 
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 
3E0 FAA CAB SING N N 1  
3E0 OAD CAC SING N N 2  
3E0 OAD CAE SING N N 3  
3E0 CAS OAR SING N N 4  
3E0 CAS CAT SING N N 5  
3E0 CAQ OAR SING N N 6  
3E0 CAQ CAP SING N N 7  
3E0 CAB CAC DOUB Y N 8  
3E0 CAB CAF SING Y N 9  
3E0 CAC CAI SING Y N 10 
3E0 CAF CAG DOUB Y N 11 
3E0 CAI CAJ SING N N 12 
3E0 CAI CAH DOUB Y N 13 
3E0 CAN CAJ DOUB Y N 14 
3E0 CAN SAM SING Y N 15 
3E0 CAJ NAK SING Y N 16 
3E0 CAG CAH SING Y N 17 
3E0 SAM CAL SING Y N 18 
3E0 NAK CAL DOUB Y N 19 
3E0 CAL NAO SING N N 20 
3E0 CAT NAO SING N N 21 
3E0 CAP NAO SING N N 22 
3E0 CAP H1  SING N N 23 
3E0 CAP H2  SING N N 24 
3E0 CAQ H3  SING N N 25 
3E0 CAQ H4  SING N N 26 
3E0 CAS H5  SING N N 27 
3E0 CAS H6  SING N N 28 
3E0 CAT H7  SING N N 29 
3E0 CAT H8  SING N N 30 
3E0 CAN H9  SING N N 31 
3E0 CAH H10 SING N N 32 
3E0 CAG H11 SING N N 33 
3E0 CAF H12 SING N N 34 
3E0 CAE H13 SING N N 35 
3E0 CAE H14 SING N N 36 
3E0 CAE H15 SING N N 37 
# 
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 
3E0 SMILES           ACDLabs              12.01 "Fc3cccc(c1nc(sc1)N2CCOCC2)c3OC"                                                                       
3E0 InChI            InChI                1.03  "InChI=1S/C14H15FN2O2S/c1-18-13-10(3-2-4-11(13)15)12-9-20-14(16-12)17-5-7-19-8-6-17/h2-4,9H,5-8H2,1H3" 
3E0 InChIKey         InChI                1.03  RWYMBUBQZGZFES-UHFFFAOYSA-N                                                                            
3E0 SMILES_CANONICAL CACTVS               3.385 "COc1c(F)cccc1c2csc(n2)N3CCOCC3"                                                                       
3E0 SMILES           CACTVS               3.385 "COc1c(F)cccc1c2csc(n2)N3CCOCC3"                                                                       
3E0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1c(cccc1F)c2csc(n2)N3CCOCC3"                                                                       
3E0 SMILES           "OpenEye OEToolkits" 1.9.2 "COc1c(cccc1F)c2csc(n2)N3CCOCC3"                                                                       
# 
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 
3E0 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine"     
3E0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[4-(3-fluoranyl-2-methoxy-phenyl)-1,3-thiazol-2-yl]morpholine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3E0 "Create component"  2014-07-29 RCSB 
3E0 "Modify descriptor" 2014-09-05 RCSB 
3E0 "Initial release"   2015-07-29 RCSB 
# 
