data_E0K
# 
_chem_comp.id                                    E0K 
_chem_comp.name                                  "(2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-15 
_chem_comp.pdbx_modified_date                    2018-11-23 
_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                        298.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E0K 
_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        5YQX 
_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 
E0K CAU C1  C 0 1 N N N -13.301 -0.566 5.375  3.307  -3.622 0.387  CAU E0K 1  
E0K CAV C2  C 0 1 N N N -12.069 -0.258 5.943  1.910  -3.218 -0.086 CAV E0K 2  
E0K CAT C3  C 0 1 N N N -13.159 -0.802 6.774  3.117  -2.342 -0.429 CAT E0K 3  
E0K CAR C4  C 0 1 N N N -13.682 0.240  7.819  3.253  -1.008 0.307  CAR E0K 4  
E0K CAP C5  C 0 1 N N R -15.134 -0.112 8.077  3.153  0.141  -0.698 CAP E0K 5  
E0K CAO C6  C 0 1 N N N -15.644 0.649  9.167  3.415  1.448  0.007  CAO E0K 6  
E0K OAS O1  O 0 1 N N N -16.166 1.762  9.030  4.535  1.913  0.033  OAS E0K 7  
E0K NAN N1  N 0 1 N N N -15.392 0.219  10.470 2.397  2.099  0.608  NAN E0K 8  
E0K OAQ O2  O 0 1 N N N -15.225 -1.539 8.347  1.844  0.158  -1.272 OAQ E0K 9  
E0K CAL C7  C 0 1 Y N N -14.735 -1.976 9.570  0.833  0.623  -0.491 CAL E0K 10 
E0K CAM C8  C 0 1 Y N N -14.134 -3.221 9.673  -0.447 0.122  -0.635 CAM E0K 11 
E0K CAK C9  C 0 1 Y N N -14.768 -1.086 10.649 1.091  1.613  0.457  CAK E0K 12 
E0K CAJ C10 C 0 1 Y N N -14.265 -1.494 11.879 0.062  2.108  1.245  CAJ E0K 13 
E0K CAI C11 C 0 1 Y N N -13.707 -2.771 11.999 -1.219 1.613  1.099  CAI E0K 14 
E0K CAH C12 C 0 1 Y N N -13.685 -3.673 10.941 -1.479 0.616  0.162  CAH E0K 15 
E0K CAA C13 C 0 1 Y N N -13.117 -4.934 11.040 -2.855 0.081  0.010  CAA E0K 16 
E0K CAB C14 C 0 1 Y N N -13.615 -6.121 10.545 -3.682 0.171  -1.074 CAB E0K 17 
E0K CAF C15 C 0 1 N N N -14.921 -6.417 9.831  -3.380 0.846  -2.387 CAF E0K 18 
E0K OAC O3  O 0 1 Y N N -12.794 -7.125 10.804 -4.814 -0.462 -0.736 OAC E0K 19 
E0K NAD N2  N 0 1 Y N N -11.714 -6.557 11.533 -4.763 -0.906 0.387  NAD E0K 20 
E0K CAE C16 C 0 1 Y N N -11.954 -5.244 11.671 -3.623 -0.653 0.958  CAE E0K 21 
E0K CAG C17 C 0 1 N N N -10.934 -4.363 12.332 -3.199 -1.054 2.348  CAG E0K 22 
E0K H1  H1  H 0 1 N N N -13.955 0.247  5.027  3.530  -3.514 1.449  H1  E0K 23 
E0K H2  H2  H 0 1 N N N -13.381 -1.421 4.687  3.781  -4.470 -0.108 H2  E0K 24 
E0K H3  H3  H 0 1 N N N -11.188 -0.876 5.716  1.464  -3.799 -0.893 H3  E0K 25 
E0K H4  H4  H 0 1 N N N -11.761 0.792  6.056  1.213  -2.843 0.664  H4  E0K 26 
E0K H5  H5  H 0 1 N N N -13.064 -1.838 7.131  3.465  -2.348 -1.462 H5  E0K 27 
E0K H6  H6  H 0 1 N N N -13.101 0.170  8.751  2.456  -0.916 1.045  H6  E0K 28 
E0K H7  H7  H 0 1 N N N -13.603 1.259  7.413  4.220  -0.968 0.810  H7  E0K 29 
E0K H8  H8  H 0 1 N N N -15.710 0.118  7.169  3.893  -0.000 -1.485 H8  E0K 30 
E0K H9  H9  H 0 1 N N N -15.632 0.788  11.256 2.567  2.894  1.138  H9  E0K 31 
E0K H10 H10 H 0 1 N N N -14.009 -3.841 8.797  -0.647 -0.651 -1.362 H10 E0K 32 
E0K H11 H11 H 0 1 N N N -14.305 -0.833 12.732 0.263  2.880  1.972  H11 E0K 33 
E0K H12 H12 H 0 1 N N N -13.279 -3.066 12.945 -2.019 2.000  1.712  H12 E0K 34 
E0K H13 H13 H 0 1 N N N -14.990 -7.495 9.624  -4.239 0.748  -3.051 H13 E0K 35 
E0K H14 H14 H 0 1 N N N -15.764 -6.111 10.468 -3.174 1.902  -2.213 H14 E0K 36 
E0K H15 H15 H 0 1 N N N -14.956 -5.859 8.884  -2.510 0.377  -2.845 H15 E0K 37 
E0K H16 H16 H 0 1 N N N -10.066 -4.968 12.633 -3.480 -0.272 3.053  H16 E0K 38 
E0K H17 H17 H 0 1 N N N -10.611 -3.584 11.626 -3.693 -1.986 2.623  H17 E0K 39 
E0K H18 H18 H 0 1 N N N -11.378 -3.891 13.221 -2.118 -1.194 2.372  H18 E0K 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 
E0K CAU CAV SING N N 1  
E0K CAU CAT SING N N 2  
E0K CAV CAT SING N N 3  
E0K CAT CAR SING N N 4  
E0K CAR CAP SING N N 5  
E0K CAP OAQ SING N N 6  
E0K CAP CAO SING N N 7  
E0K OAQ CAL SING N N 8  
E0K OAS CAO DOUB N N 9  
E0K CAO NAN SING N N 10 
E0K CAL CAM DOUB Y N 11 
E0K CAL CAK SING Y N 12 
E0K CAM CAH SING Y N 13 
E0K CAF CAB SING N N 14 
E0K NAN CAK SING N N 15 
E0K CAB OAC SING Y N 16 
E0K CAB CAA DOUB Y N 17 
E0K CAK CAJ DOUB Y N 18 
E0K OAC NAD SING Y N 19 
E0K CAH CAA SING N N 20 
E0K CAH CAI DOUB Y N 21 
E0K CAA CAE SING Y N 22 
E0K NAD CAE DOUB Y N 23 
E0K CAE CAG SING N N 24 
E0K CAJ CAI SING Y N 25 
E0K CAU H1  SING N N 26 
E0K CAU H2  SING N N 27 
E0K CAV H3  SING N N 28 
E0K CAV H4  SING N N 29 
E0K CAT H5  SING N N 30 
E0K CAR H6  SING N N 31 
E0K CAR H7  SING N N 32 
E0K CAP H8  SING N N 33 
E0K NAN H9  SING N N 34 
E0K CAM H10 SING N N 35 
E0K CAJ H11 SING N N 36 
E0K CAI H12 SING N N 37 
E0K CAF H13 SING N N 38 
E0K CAF H14 SING N N 39 
E0K CAF H15 SING N N 40 
E0K CAG H16 SING N N 41 
E0K CAG H17 SING N N 42 
E0K CAG H18 SING N N 43 
# 
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 
E0K InChI            InChI                1.03  "InChI=1S/C17H18N2O3/c1-9-16(10(2)22-19-9)12-5-6-13-14(8-12)21-15(17(20)18-13)7-11-3-4-11/h5-6,8,11,15H,3-4,7H2,1-2H3,(H,18,20)/t15-/m1/s1" 
E0K InChIKey         InChI                1.03  CMSYOXFBNZPEJB-OAHLLOKOSA-N                                                                                                                 
E0K SMILES_CANONICAL CACTVS               3.385 "Cc1onc(C)c1c2ccc3NC(=O)[C@@H](CC4CC4)Oc3c2"                                                                                                
E0K SMILES           CACTVS               3.385 "Cc1onc(C)c1c2ccc3NC(=O)[CH](CC4CC4)Oc3c2"                                                                                                  
E0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2ccc3c(c2)O[C@@H](C(=O)N3)CC4CC4"                                                                                            
E0K SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2ccc3c(c2)OC(C(=O)N3)CC4CC4"                                                                                                 
# 
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 
E0K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4~{H}-1,4-benzoxazin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E0K "Create component" 2017-11-15 PDBJ 
E0K "Initial release"  2018-11-28 RCSB 
# 
