data_9ZJ
# 
_chem_comp.id                                    9ZJ 
_chem_comp.name                                  "(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 Cl F3 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-29 
_chem_comp.pdbx_modified_date                    2018-04-27 
_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                        315.718 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9ZJ 
_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        5WBG 
_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 
9ZJ CAK C1  C  0 1 N N N 1.254 -4.556  -2.070 4.765  1.371  -1.189 CAK 9ZJ 1  
9ZJ CAL C2  C  0 1 N N N 2.710 -4.588  -1.632 3.921  2.646  -1.132 CAL 9ZJ 2  
9ZJ CAS C3  C  0 1 N N N 1.913 -5.879  -1.712 3.322  1.357  -1.696 CAS 9ZJ 3  
9ZJ CAF C4  C  0 1 N N N 2.237 -6.739  -2.856 2.320  0.657  -0.875 CAF 9ZJ 4  
9ZJ CAG C5  C  0 1 N N N 2.508 -7.457  -3.810 1.521  0.099  -0.220 CAG 9ZJ 5  
9ZJ CAU C6  C  0 1 N N S 2.833 -8.318  -4.953 0.519  -0.601 0.601  CAU 9ZJ 6  
9ZJ CAT C7  C  0 1 N N N 1.545 -8.902  -5.533 0.449  0.054  1.982  CAT 9ZJ 7  
9ZJ FAC F1  F  0 1 N N N 1.676 -9.045  -6.848 0.224  1.427  1.836  FAC 9ZJ 8  
9ZJ FAD F2  F  0 1 N N N 1.308 -10.088 -4.981 -0.599 -0.514 2.714  FAD 9ZJ 9  
9ZJ FAB F3  F  0 1 N N N 0.531 -8.082  -5.276 1.656  -0.152 2.658  FAB 9ZJ 10 
9ZJ OAN O1  O  0 1 N N N 3.563 -8.989  -3.991 0.899  -1.970 0.745  OAN 9ZJ 11 
9ZJ CAR C8  C  0 1 N N R 4.986 -9.011  -4.023 0.813  -2.723 -0.471 CAR 9ZJ 12 
9ZJ CAA C9  C  0 1 N N N 5.776 -9.675  -2.958 1.651  -2.047 -1.558 CAA 9ZJ 13 
9ZJ NAM N1  N  0 1 N N N 5.562 -7.948  -4.791 -0.600 -2.759 -0.882 NAM 9ZJ 14 
9ZJ CAP C10 C  0 1 Y N N 4.853 -7.376  -5.852 -1.342 -1.574 -0.782 CAP 9ZJ 15 
9ZJ CAQ C11 C  0 1 Y N N 3.480 -7.565  -5.929 -0.828 -0.502 -0.064 CAQ 9ZJ 16 
9ZJ CAJ C12 C  0 1 Y N N 2.758 -7.006  -6.976 -1.561 0.666  0.037  CAJ 9ZJ 17 
9ZJ CAO C13 C  0 1 Y N N 3.415 -6.256  -7.945 -2.798 0.765  -0.575 CAO 9ZJ 18 
9ZJ CL  CL1 CL 0 0 N N N 2.522 -5.559  -9.246 -3.713 2.234  -0.443 CL  9ZJ 19 
9ZJ CAH C14 C  0 1 Y N N 4.790 -6.066  -7.867 -3.308 -0.303 -1.292 CAH 9ZJ 20 
9ZJ CAI C15 C  0 1 Y N N 5.511 -6.627  -6.820 -2.581 -1.474 -1.396 CAI 9ZJ 21 
9ZJ H1  H1  H  0 1 N N N 0.999 -4.334  -3.117 5.560  1.327  -1.933 H1  9ZJ 22 
9ZJ H2  H2  H  0 1 N N N 0.489 -4.125  -1.407 4.973  0.863  -0.247 H2  9ZJ 23 
9ZJ H3  H3  H  0 1 N N N 3.508 -4.388  -2.362 3.574  2.977  -0.153 H3  9ZJ 24 
9ZJ H4  H4  H  0 1 N N N 2.999 -4.180  -0.652 4.161  3.441  -1.838 H4  9ZJ 25 
9ZJ H5  H5  H  0 1 N N N 1.618 -6.353  -0.764 3.167  1.303  -2.773 H5  9ZJ 26 
9ZJ H6  H6  H  0 1 N N N 5.095 -9.801  -4.780 1.175  -3.737 -0.303 H6  9ZJ 27 
9ZJ H7  H7  H  0 1 N N N 5.168 -10.460 -2.484 2.642  -1.821 -1.165 H7  9ZJ 28 
9ZJ H8  H8  H  0 1 N N N 6.678 -10.126 -3.398 1.744  -2.716 -2.414 H8  9ZJ 29 
9ZJ H9  H9  H  0 1 N N N 6.069 -8.932  -2.202 1.165  -1.123 -1.871 H9  9ZJ 30 
9ZJ H10 H10 H  0 1 N N N 6.416 -8.301  -5.174 -1.004 -3.576 -1.211 H10 9ZJ 31 
9ZJ H11 H11 H  0 1 N N N 1.690 -7.154  -7.037 -1.167 1.502  0.596  H11 9ZJ 32 
9ZJ H12 H12 H  0 1 N N N 5.298 -5.482  -8.620 -4.273 -0.222 -1.769 H12 9ZJ 33 
9ZJ H13 H13 H  0 1 N N N 6.579 -6.481  -6.759 -2.977 -2.309 -1.956 H13 9ZJ 34 
# 
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 
9ZJ CL  CAO SING N N 1  
9ZJ CAO CAH DOUB Y N 2  
9ZJ CAO CAJ SING Y N 3  
9ZJ CAH CAI SING Y N 4  
9ZJ CAJ CAQ DOUB Y N 5  
9ZJ FAC CAT SING N N 6  
9ZJ CAI CAP DOUB Y N 7  
9ZJ CAQ CAP SING Y N 8  
9ZJ CAQ CAU SING N N 9  
9ZJ CAP NAM SING N N 10 
9ZJ CAT FAB SING N N 11 
9ZJ CAT FAD SING N N 12 
9ZJ CAT CAU SING N N 13 
9ZJ CAU OAN SING N N 14 
9ZJ CAU CAG SING N N 15 
9ZJ NAM CAR SING N N 16 
9ZJ CAR OAN SING N N 17 
9ZJ CAR CAA SING N N 18 
9ZJ CAG CAF TRIP N N 19 
9ZJ CAF CAS SING N N 20 
9ZJ CAK CAS SING N N 21 
9ZJ CAK CAL SING N N 22 
9ZJ CAS CAL SING N N 23 
9ZJ CAK H1  SING N N 24 
9ZJ CAK H2  SING N N 25 
9ZJ CAL H3  SING N N 26 
9ZJ CAL H4  SING N N 27 
9ZJ CAS H5  SING N N 28 
9ZJ CAR H6  SING N N 29 
9ZJ CAA H7  SING N N 30 
9ZJ CAA H8  SING N N 31 
9ZJ CAA H9  SING N N 32 
9ZJ NAM H10 SING N N 33 
9ZJ CAJ H11 SING N N 34 
9ZJ CAH H12 SING N N 35 
9ZJ CAI H13 SING N N 36 
# 
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 
9ZJ SMILES           ACDLabs              12.01 "C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F"                                                                                  
9ZJ InChI            InChI                1.03  "InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1" 
9ZJ InChIKey         InChI                1.03  IMPMOBJZWFZYGR-OTYXRUKQSA-N                                                                                                  
9ZJ SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F"                                                                           
9ZJ SMILES           CACTVS               3.385 "C[CH]1Nc2ccc(Cl)cc2[C](O1)(C#CC3CC3)C(F)(F)F"                                                                               
9ZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3)C(F)(F)F)Cl"                                                                           
9ZJ SMILES           "OpenEye OEToolkits" 2.0.6 "CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)Cl"                                                                                    
# 
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 
9ZJ "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine"         
9ZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},4~{S})-6-chloranyl-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9ZJ "Create component"   2017-06-29 RCSB 
9ZJ "Other modification" 2017-07-13 RCSB 
9ZJ "Initial release"    2018-05-02 RCSB 
# 
