data_B06
# 
_chem_comp.id                                    B06 
_chem_comp.name                                  "3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 F3 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-20 
_chem_comp.pdbx_modified_date                    2017-02-10 
_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                        321.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B06 
_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        5LCA 
_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 
B06 O01 O1  O 0 1 N N N -12.137 26.190 -20.468 2.325  -2.495 -0.004 O01 B06 1  
B06 C02 C1  C 0 1 N N N -11.618 25.304 -19.737 3.438  -2.008 0.001  C02 B06 2  
B06 O03 O2  O 0 1 N N N -11.625 24.100 -20.103 4.523  -2.807 0.002  O03 B06 3  
B06 C04 C2  C 0 1 Y N N -10.978 25.741 -18.423 3.601  -0.539 0.001  C04 B06 4  
B06 C05 C3  C 0 1 Y N N -11.717 25.810 -17.248 4.875  0.024  0.002  C05 B06 5  
B06 C06 C4  C 0 1 Y N N -11.110 26.233 -16.062 5.026  1.398  0.001  C06 B06 6  
B06 C07 C5  C 0 1 Y N N -9.765  26.586 -16.052 3.914  2.224  0.000  C07 B06 7  
B06 C08 C6  C 0 1 Y N N -9.020  26.519 -17.239 2.647  1.682  0.000  C08 B06 8  
B06 C09 C7  C 0 1 N N N -7.550  26.832 -17.553 1.265  2.288  -0.000 C09 B06 9  
B06 N10 N1  N 0 1 N N N -7.330  26.563 -18.953 0.323  1.163  -0.000 N10 B06 10 
B06 C11 C8  C 0 1 N N N -8.576  26.124 -19.535 1.022  0.015  0.000  C11 B06 11 
B06 O12 O3  O 0 1 N N N -8.764  25.825 -20.665 0.532  -1.097 0.001  O12 B06 12 
B06 C13 C9  C 0 1 Y N N -9.625  26.099 -18.414 2.471  0.300  -0.005 C13 B06 13 
B06 C14 C10 C 0 1 Y N N -6.094  26.784 -19.662 -1.071 1.268  0.000  C14 B06 14 
B06 C15 C11 C 0 1 Y N N -4.879  26.836 -19.003 -1.675 2.520  0.000  C15 B06 15 
B06 C16 C12 C 0 1 Y N N -3.723  27.098 -19.724 -3.052 2.620  0.000  C16 B06 16 
B06 C17 C13 C 0 1 Y N N -3.788  27.329 -21.089 -3.830 1.476  -0.000 C17 B06 17 
B06 C18 C14 C 0 1 Y N N -5.011  27.299 -21.741 -3.233 0.230  0.000  C18 B06 18 
B06 C19 C15 C 0 1 Y N N -6.163  27.040 -21.022 -1.855 0.122  -0.005 C19 B06 19 
B06 C20 C16 C 0 1 N N N -5.105  27.565 -23.243 -4.084 -1.013 0.001  C20 B06 20 
B06 F21 F1  F 0 1 N N N -3.895  27.330 -23.831 -5.436 -0.653 0.001  F21 B06 21 
B06 F22 F2  F 0 1 N N N -5.469  28.866 -23.442 -3.804 -1.771 -1.141 F22 B06 22 
B06 F23 F3  F 0 1 N N N -6.061  26.775 -23.807 -3.804 -1.770 1.143  F23 B06 23 
B06 H1  H1  H 0 1 N N N -12.056 24.027 -20.947 4.366  -3.761 -0.003 H1  B06 24 
B06 H2  H2  H 0 1 N N N -12.762 25.536 -17.251 5.746  -0.613 0.003  H2  B06 25 
B06 H3  H3  H 0 1 N N N -11.687 26.286 -15.151 6.016  1.830  0.002  H3  B06 26 
B06 H4  H4  H 0 1 N N N -9.296  26.910 -15.135 4.041  3.296  0.001  H4  B06 27 
B06 H5  H5  H 0 1 N N N -6.893  26.195 -16.942 1.123  2.896  0.893  H5  B06 28 
B06 H6  H6  H 0 1 N N N -7.339  27.890 -17.338 1.124  2.897  -0.893 H6  B06 29 
B06 H7  H7  H 0 1 N N N -4.831  26.674 -17.936 -1.068 3.413  0.001  H7  B06 30 
B06 H8  H8  H 0 1 N N N -2.768  27.122 -19.219 -3.522 3.592  0.000  H8  B06 31 
B06 H9  H9  H 0 1 N N N -2.885  27.533 -21.645 -4.907 1.558  -0.000 H9  B06 32 
B06 H10 H10 H 0 1 N N N -7.120  27.037 -21.522 -1.389 -0.852 -0.005 H10 B06 33 
# 
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 
B06 F21 C20 SING N N 1  
B06 F23 C20 SING N N 2  
B06 F22 C20 SING N N 3  
B06 C20 C18 SING N N 4  
B06 C18 C17 DOUB Y N 5  
B06 C18 C19 SING Y N 6  
B06 C17 C16 SING Y N 7  
B06 C19 C14 DOUB Y N 8  
B06 O12 C11 DOUB N N 9  
B06 O01 C02 DOUB N N 10 
B06 O03 C02 SING N N 11 
B06 C02 C04 SING N N 12 
B06 C16 C15 DOUB Y N 13 
B06 C14 C15 SING Y N 14 
B06 C14 N10 SING N N 15 
B06 C11 N10 SING N N 16 
B06 C11 C13 SING N N 17 
B06 N10 C09 SING N N 18 
B06 C04 C13 DOUB Y N 19 
B06 C04 C05 SING Y N 20 
B06 C13 C08 SING Y N 21 
B06 C09 C08 SING N N 22 
B06 C05 C06 DOUB Y N 23 
B06 C08 C07 DOUB Y N 24 
B06 C06 C07 SING Y N 25 
B06 O03 H1  SING N N 26 
B06 C05 H2  SING N N 27 
B06 C06 H3  SING N N 28 
B06 C07 H4  SING N N 29 
B06 C09 H5  SING N N 30 
B06 C09 H6  SING N N 31 
B06 C15 H7  SING N N 32 
B06 C16 H8  SING N N 33 
B06 C17 H9  SING N N 34 
B06 C19 H10 SING N N 35 
# 
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 
B06 InChI            InChI                1.03  "InChI=1S/C16H10F3NO3/c17-16(18,19)10-4-2-5-11(7-10)20-8-9-3-1-6-12(15(22)23)13(9)14(20)21/h1-7H,8H2,(H,22,23)" 
B06 InChIKey         InChI                1.03  UXSWDXQOTCKQJK-UHFFFAOYSA-N                                                                                     
B06 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)C(F)(F)F"                                                                   
B06 SMILES           CACTVS               3.385 "OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)C(F)(F)F"                                                                   
B06 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)(F)F"                                                                   
B06 SMILES           "OpenEye OEToolkits" 2.0.5 "c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)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 
B06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B06 "Create component" 2016-06-20 EBI  
B06 "Initial release"  2017-02-15 RCSB 
# 
