data_B2W
# 
_chem_comp.id                                    B2W 
_chem_comp.name                                  "5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 F3 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-09-06 
_chem_comp.pdbx_modified_date                    2018-05-11 
_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                        164.128 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B2W 
_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        5OXD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
B2W FAI F1 F 0 1 N N N -28.340 37.739 -14.994 -2.102 -1.314 0.016  FAI B2W 1  
B2W CAH C1 C 0 1 N N N -29.698 38.070 -14.680 -1.620 -0.001 0.024  CAH B2W 2  
B2W FAJ F2 F 0 1 N N N -29.652 38.662 -13.503 -2.147 0.697  -1.068 FAJ B2W 3  
B2W FAK F3 F 0 1 N N N -30.349 39.066 -15.684 -2.007 0.630  1.212  FAK B2W 4  
B2W CAF C2 C 0 1 N N N -30.495 36.854 -14.572 -0.116 -0.017 -0.068 CAF B2W 5  
B2W NAE N1 N 0 1 N N N -29.994 35.906 -13.697 0.381  -1.179 -0.132 NAE B2W 6  
B2W CAD C3 C 0 1 N N N -30.504 34.603 -13.228 1.766  -1.560 -0.273 CAD B2W 7  
B2W CAC C4 C 0 1 N N N -31.176 33.939 -14.407 2.711  -0.646 0.481  CAC B2W 8  
B2W NAB N2 N 0 1 N N N -32.548 34.549 -14.656 2.762  0.673  -0.120 NAB B2W 9  
B2W CAA C5 C 0 1 N N N -32.616 35.680 -15.388 1.745  1.565  -0.058 CAA B2W 10 
B2W CAG C6 C 0 1 N N N -31.696 36.739 -15.357 0.458  1.240  -0.072 CAG B2W 11 
B2W H1  H1 H 0 1 N N N -31.230 34.752 -12.415 1.890  -2.577 0.099  H1  B2W 12 
B2W H2  H2 H 0 1 N N N -29.672 33.980 -12.867 2.030  -1.539 -1.331 H2  B2W 13 
B2W H3  H3 H 0 1 N N N -31.290 32.865 -14.200 2.372  -0.555 1.513  H3  B2W 14 
B2W H4  H4 H 0 1 N N N -30.552 34.075 -15.303 3.711  -1.080 0.471  H4  B2W 15 
B2W H5  H5 H 0 1 N N N -32.951 34.748 -13.763 3.570  0.930  -0.592 H5  B2W 16 
B2W H6  H6 H 0 1 N N N -33.456 35.780 -16.060 1.999  2.613  -0.002 H6  B2W 17 
B2W H7  H7 H 0 1 N N N -31.917 37.574 -16.005 -0.234 2.069  -0.079 H7  B2W 18 
# 
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 
B2W FAK CAH SING N N 1  
B2W CAA CAG DOUB N N 2  
B2W CAA NAB SING N N 3  
B2W CAG CAF SING N N 4  
B2W FAI CAH SING N N 5  
B2W CAH CAF SING N N 6  
B2W CAH FAJ SING N N 7  
B2W NAB CAC SING N N 8  
B2W CAF NAE DOUB N N 9  
B2W CAC CAD SING N N 10 
B2W NAE CAD SING N N 11 
B2W CAD H1  SING N N 12 
B2W CAD H2  SING N N 13 
B2W CAC H3  SING N N 14 
B2W CAC H4  SING N N 15 
B2W NAB H5  SING N N 16 
B2W CAA H6  SING N N 17 
B2W CAG H7  SING N N 18 
# 
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 
B2W InChI            InChI                1.03  "InChI=1S/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,10H,3-4H2" 
B2W InChIKey         InChI                1.03  DQLAMAHCMYJIBW-UHFFFAOYSA-N                                   
B2W SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)C1=NCCNC=C1"                                         
B2W SMILES           CACTVS               3.385 "FC(F)(F)C1=NCCNC=C1"                                         
B2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CN=C(C=CN1)C(F)(F)F"                                       
B2W SMILES           "OpenEye OEToolkits" 2.0.6 "C1CN=C(C=CN1)C(F)(F)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 
B2W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B2W "Create component" 2017-09-06 EBI  
B2W "Initial release"  2018-05-16 RCSB 
# 
