data_9O1
# 
_chem_comp.id                                    9O1 
_chem_comp.name                                  "3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H23 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-19 
_chem_comp.pdbx_modified_date                    2017-06-30 
_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                        418.915 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9O1 
_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        5Q1I 
_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 
9O1 C4   C1  C  0 1 Y N N 39.259 14.490 0.147  -1.633 1.969  -1.894 C4   9O1 1  
9O1 C5   C2  C  0 1 Y N N 38.393 14.925 1.138  -0.998 3.126  -2.297 C5   9O1 2  
9O1 C6   C3  C  0 1 Y N N 38.870 15.213 2.403  -0.858 4.185  -1.417 C6   9O1 3  
9O1 C7   C4  C  0 1 Y N N 41.534 13.868 -0.665 -2.817 0.626  -0.159 C7   9O1 4  
9O1 C10  C5  C  0 1 Y N N 42.937 12.786 -2.003 -3.357 -1.499 0.243  C10  9O1 5  
9O1 C13  C6  C  0 1 N N N 43.190 11.017 -3.773 -3.477 -3.400 1.831  C13  9O1 6  
9O1 C15  C7  C  0 1 N N N 42.478 11.510 0.167  -1.133 -1.249 -1.007 C15  9O1 7  
9O1 C20  C8  C  0 1 Y N N 42.046 10.686 3.513  2.446  -1.241 -0.263 C20  9O1 8  
9O1 C21  C9  C  0 1 N N N 40.177 9.633  2.173  1.281  -3.330 -0.917 C21  9O1 9  
9O1 C22  C10 C  0 1 Y N N 42.810 9.774  4.253  2.451  -1.167 1.129  C22  9O1 10 
9O1 C24  C11 C  0 1 Y N N 41.760 11.912 4.071  3.516  -0.821 -0.991 C24  9O1 11 
9O1 C26  C12 C  0 1 Y N N 43.001 11.330 6.098  4.650  -0.227 1.082  C26  9O1 12 
9O1 C28  C13 C  0 1 Y N N 43.172 12.915 7.930  6.848  0.712  1.011  C28  9O1 13 
9O1 C12  C14 C  0 1 N N N 43.931 11.888 -2.821 -3.428 -3.000 0.355  C12  9O1 14 
9O1 C14  C15 C  0 1 N N N 44.891 12.722 -3.666 -4.687 -3.506 -0.352 C14  9O1 15 
9O1 O9   O1  O  0 1 Y N N 42.565 13.944 -2.586 -4.253 -0.621 0.701  O9   9O1 16 
9O1 N8   N1  N  0 1 Y N N 41.668 14.632 -1.726 -3.954 0.527  0.482  N8   9O1 17 
9O1 C3   C16 C  0 1 Y N N 40.636 14.336 0.416  -2.134 1.867  -0.598 C3   9O1 18 
9O1 C1   C17 C  0 1 Y N N 40.220 15.069 2.693  -1.353 4.090  -0.129 C1   9O1 19 
9O1 C2   C18 C  0 1 Y N N 41.089 14.635 1.702  -1.991 2.937  0.286  C2   9O1 20 
9O1 CL18 CL1 CL 0 0 N N N 42.753 14.476 2.113  -2.612 2.820  1.902  CL18 9O1 21 
9O1 C11  C19 C  0 1 Y N N 42.324 12.666 -0.783 -2.358 -0.767 -0.347 C11  9O1 22 
9O1 O17  O2  O  0 1 N N N 43.424 10.734 0.055  -1.163 -1.581 -2.176 O17  9O1 23 
9O1 N16  N2  N  0 1 N N N 41.535 11.374 1.129  0.021  -1.322 -0.315 N16  9O1 24 
9O1 C19  C20 C  0 1 N N R 41.554 10.280 2.128  1.240  -1.802 -0.971 C19  9O1 25 
9O1 C23  C21 C  0 1 Y N N 43.277 10.075 5.501  3.527  -0.671 1.800  C23  9O1 26 
9O1 C27  C22 C  0 1 Y N N 43.466 11.688 7.394  5.778  0.292  1.740  C27  9O1 27 
9O1 C29  C23 C  0 1 Y N N 42.412 13.837 7.214  6.844  0.637  -0.380 C29  9O1 28 
9O1 C30  C24 C  0 1 Y N N 41.943 13.531 5.959  5.768  0.141  -1.051 C30  9O1 29 
9O1 C25  C25 C  0 1 Y N N 42.225 12.269 5.366  4.645  -0.303 -0.334 C25  9O1 30 
9O1 H1   H1  H  0 1 N N N 38.877 14.267 -0.838 -1.745 1.145  -2.584 H1   9O1 31 
9O1 H2   H2  H  0 1 N N N 37.341 15.039 0.921  -0.609 3.206  -3.301 H2   9O1 32 
9O1 H3   H3  H  0 1 N N N 38.189 15.552 3.170  -0.360 5.088  -1.737 H3   9O1 33 
9O1 H4   H4  H  0 1 N N N 42.478 10.388 -3.218 -4.358 -2.958 2.298  H4   9O1 34 
9O1 H5   H5  H  0 1 N N N 42.642 11.643 -4.493 -3.528 -4.485 1.912  H5   9O1 35 
9O1 H6   H6  H  0 1 N N N 43.902 10.375 -4.313 -2.580 -3.039 2.335  H6   9O1 36 
9O1 H7   H7  H  0 1 N N N 40.178 8.818  2.912  2.188  -3.687 -1.405 H7   9O1 37 
9O1 H8   H8  H  0 1 N N N 39.427 10.386 2.459  1.276  -3.657 0.123  H8   9O1 38 
9O1 H9   H9  H  0 1 N N N 39.930 9.228  1.181  0.408  -3.736 -1.429 H9   9O1 39 
9O1 H10  H10 H  0 1 N N N 43.036 8.808  3.826  1.589  -1.507 1.683  H10  9O1 40 
9O1 H11  H11 H  0 1 N N N 41.168 12.620 3.511  3.498  -0.885 -2.069 H11  9O1 41 
9O1 H12  H12 H  0 1 N N N 43.533 13.169 8.916  7.714  1.111  1.519  H12  9O1 42 
9O1 H13  H13 H  0 1 N N N 44.508 11.268 -2.119 -2.547 -3.441 -0.112 H13  9O1 43 
9O1 H14  H14 H  0 1 N N N 45.470 13.390 -3.012 -4.652 -3.221 -1.404 H14  9O1 44 
9O1 H15  H15 H  0 1 N N N 45.577 12.054 -4.208 -4.738 -4.592 -0.271 H15  9O1 45 
9O1 H16  H16 H  0 1 N N N 44.317 13.322 -4.388 -5.568 -3.065 0.115  H16  9O1 46 
9O1 H17  H17 H  0 1 N N N 40.591 15.293 3.682  -1.241 4.919  0.554  H17  9O1 47 
9O1 H18  H18 H  0 1 N N N 40.792 12.042 1.167  0.045  -1.057 0.618  H18  9O1 48 
9O1 H19  H19 H  0 1 N N N 42.251 9.514  1.758  1.245  -1.475 -2.011 H19  9O1 49 
9O1 H20  H20 H  0 1 N N N 43.865 9.346  6.040  3.516  -0.618 2.879  H20  9O1 50 
9O1 H21  H21 H  0 1 N N N 44.057 10.985 7.962  5.796  0.356  2.817  H21  9O1 51 
9O1 H22  H22 H  0 1 N N N 42.189 14.800 7.649  7.706  0.977  -0.935 H22  9O1 52 
9O1 H23  H23 H  0 1 N N N 41.354 14.256 5.417  5.778  0.088  -2.130 H23  9O1 53 
# 
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 
9O1 C13 C12  SING N N 1  
9O1 C14 C12  SING N N 2  
9O1 C12 C10  SING N N 3  
9O1 O9  C10  SING Y N 4  
9O1 O9  N8   SING Y N 5  
9O1 C10 C11  DOUB Y N 6  
9O1 N8  C7   DOUB Y N 7  
9O1 C11 C7   SING Y N 8  
9O1 C11 C15  SING N N 9  
9O1 C7  C3   SING N N 10 
9O1 O17 C15  DOUB N N 11 
9O1 C4  C3   DOUB Y N 12 
9O1 C4  C5   SING Y N 13 
9O1 C15 N16  SING N N 14 
9O1 C3  C2   SING Y N 15 
9O1 N16 C19  SING N N 16 
9O1 C5  C6   DOUB Y N 17 
9O1 C2  CL18 SING N N 18 
9O1 C2  C1   DOUB Y N 19 
9O1 C19 C21  SING N N 20 
9O1 C19 C20  SING N N 21 
9O1 C6  C1   SING Y N 22 
9O1 C20 C24  DOUB Y N 23 
9O1 C20 C22  SING Y N 24 
9O1 C24 C25  SING Y N 25 
9O1 C22 C23  DOUB Y N 26 
9O1 C25 C30  DOUB Y N 27 
9O1 C25 C26  SING Y N 28 
9O1 C23 C26  SING Y N 29 
9O1 C30 C29  SING Y N 30 
9O1 C26 C27  DOUB Y N 31 
9O1 C29 C28  DOUB Y N 32 
9O1 C27 C28  SING Y N 33 
9O1 C4  H1   SING N N 34 
9O1 C5  H2   SING N N 35 
9O1 C6  H3   SING N N 36 
9O1 C13 H4   SING N N 37 
9O1 C13 H5   SING N N 38 
9O1 C13 H6   SING N N 39 
9O1 C21 H7   SING N N 40 
9O1 C21 H8   SING N N 41 
9O1 C21 H9   SING N N 42 
9O1 C22 H10  SING N N 43 
9O1 C24 H11  SING N N 44 
9O1 C28 H12  SING N N 45 
9O1 C12 H13  SING N N 46 
9O1 C14 H14  SING N N 47 
9O1 C14 H15  SING N N 48 
9O1 C14 H16  SING N N 49 
9O1 C1  H17  SING N N 50 
9O1 N16 H18  SING N N 51 
9O1 C19 H19  SING N N 52 
9O1 C23 H20  SING N N 53 
9O1 C27 H21  SING N N 54 
9O1 C29 H22  SING N N 55 
9O1 C30 H23  SING N N 56 
# 
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 
9O1 SMILES           ACDLabs              12.01 "c4c(c1noc(c1C(NC(c3cc2c(cccc2)cc3)C)=O)C(C)C)c(ccc4)Cl"                                                                                                
9O1 InChI            InChI                1.03  "InChI=1S/C25H23ClN2O2/c1-15(2)24-22(23(28-30-24)20-10-6-7-11-21(20)26)25(29)27-16(3)18-13-12-17-8-4-5-9-19(17)14-18/h4-16H,1-3H3,(H,27,29)/t16-/m1/s1" 
9O1 InChIKey         InChI                1.03  OKVWUQCQUFGLKM-MRXNPFEDSA-N                                                                                                                             
9O1 SMILES_CANONICAL CACTVS               3.385 "CC(C)c1onc(c2ccccc2Cl)c1C(=O)N[C@H](C)c3ccc4ccccc4c3"                                                                                                  
9O1 SMILES           CACTVS               3.385 "CC(C)c1onc(c2ccccc2Cl)c1C(=O)N[CH](C)c3ccc4ccccc4c3"                                                                                                   
9O1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccc2ccccc2c1)NC(=O)c3c(noc3C(C)C)c4ccccc4Cl"                                                                                                  
9O1 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)c1c(c(no1)c2ccccc2Cl)C(=O)NC(C)c3ccc4ccccc4c3"                                                                                                    
# 
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 
9O1 "SYSTEMATIC NAME" ACDLabs              12.01 "3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide"   
9O1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(2-chlorophenyl)-~{N}-[(1~{R})-1-naphthalen-2-ylethyl]-5-propan-2-yl-1,2-oxazole-4-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 
9O1 "Create component" 2017-05-19 RCSB 
9O1 "Initial release"  2017-07-05 RCSB 
# 
