data_JHY
# 
_chem_comp.id                                    JHY 
_chem_comp.name                                  "3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 Cl2 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-10 
_chem_comp.pdbx_modified_date                    2016-01-08 
_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                        276.073 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JHY 
_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        5FN0 
_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 
JHY O3   O3   O  0 1 N N N -85.612 30.720 -37.109 -2.280 -2.977 -0.188 O3   JHY 1  
JHY C9   C9   C  0 1 N N N -86.647 31.260 -36.796 -1.296 -2.264 -0.153 C9   JHY 2  
JHY N    N    N  0 1 N N N -87.258 32.346 -37.351 -1.290 -0.934 -0.375 N    JHY 3  
JHY C2   C2   C  0 1 N N N -86.928 32.871 -38.677 -2.454 -0.104 -0.697 C2   JHY 4  
JHY C1   C1   C  0 1 N N N -87.313 31.887 -39.770 -3.080 0.420  0.596  C1   JHY 5  
JHY C    C    C  0 1 N N N -87.018 32.341 -41.169 -4.277 1.274  0.265  C    JHY 6  
JHY O1   O1   O  0 1 N N N -86.173 33.184 -41.491 -4.596 1.445  -0.887 O1   JHY 7  
JHY O    O    O  0 1 N N N -87.783 31.713 -42.022 -4.988 1.844  1.251  O    JHY 8  
JHY O2   O2   O  0 1 N N N -87.376 30.881 -35.694 -0.049 -2.677 0.119  O2   JHY 9  
JHY C8   C8   C  0 1 Y N N -88.420 31.767 -35.570 0.793  -1.616 0.071  C8   JHY 10 
JHY C3   C3   C  0 1 Y N N -88.355 32.707 -36.574 0.027  -0.493 -0.242 C3   JHY 11 
JHY C7   C7   C  0 1 Y N N -89.397 31.795 -34.604 2.158  -1.483 0.268  C7   JHY 12 
JHY C6   C6   C  0 1 Y N N -90.330 32.817 -34.677 2.755  -0.242 0.150  C6   JHY 13 
JHY CL1  CL1  CL 0 0 N N N -91.571 32.872 -33.470 4.466  -0.078 0.396  CL1  JHY 14 
JHY C5   C5   C  0 1 Y N N -90.273 33.782 -35.697 1.993  0.872  -0.165 C5   JHY 15 
JHY CL   CL   CL 0 0 N N N -91.448 35.056 -35.773 2.752  2.427  -0.312 CL   JHY 16 
JHY C4   C4   C  0 1 Y N N -89.280 33.739 -36.664 0.629  0.749  -0.356 C4   JHY 17 
JHY H21C H21C H  0 0 N N N -87.472 33.814 -38.835 -2.140 0.736  -1.316 H21C JHY 18 
JHY H22C H22C H  0 0 N N N -85.845 33.059 -38.729 -3.187 -0.701 -1.240 H22C JHY 19 
JHY H11C H11C H  0 0 N N N -86.765 30.950 -39.593 -3.393 -0.421 1.215  H11C JHY 20 
JHY H12C H12C H  0 0 N N N -88.394 31.699 -39.694 -2.346 1.017  1.139  H12C JHY 21 
JHY H    H    H  0 1 N N N -87.584 32.007 -42.903 -5.747 2.383  0.989  H    JHY 22 
JHY H7   H7   H  0 1 N N N -89.436 31.052 -33.821 2.756  -2.349 0.514  H7   JHY 23 
JHY H4   H4   H  0 1 N N N -89.228 34.475 -37.452 0.036  1.619  -0.596 H4   JHY 24 
# 
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 
JHY O3 C9   DOUB N N 1  
JHY C9 N    SING N N 2  
JHY C9 O2   SING N N 3  
JHY N  C2   SING N N 4  
JHY N  C3   SING N N 5  
JHY C2 C1   SING N N 6  
JHY C1 C    SING N N 7  
JHY C  O1   DOUB N N 8  
JHY C  O    SING N N 9  
JHY O2 C8   SING N N 10 
JHY C8 C3   SING Y N 11 
JHY C8 C7   DOUB Y N 12 
JHY C3 C4   DOUB Y N 13 
JHY C7 C6   SING Y N 14 
JHY C6 CL1  SING N N 15 
JHY C6 C5   DOUB Y N 16 
JHY C5 CL   SING N N 17 
JHY C5 C4   SING Y N 18 
JHY C2 H21C SING N N 19 
JHY C2 H22C SING N N 20 
JHY C1 H11C SING N N 21 
JHY C1 H12C SING N N 22 
JHY O  H    SING N N 23 
JHY C7 H7   SING N N 24 
JHY C4 H4   SING N N 25 
# 
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 
JHY InChI            InChI                1.03  "InChI=1S/C10H7Cl2NO4/c11-5-3-7-8(4-6(5)12)17-10(16)13(7)2-1-9(14)15/h3-4H,1-2H2,(H,14,15)" 
JHY InChIKey         InChI                1.03  MIGAKMWKMLYGJX-UHFFFAOYSA-N                                                                 
JHY SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCN1C(=O)Oc2cc(Cl)c(Cl)cc12"                                                         
JHY SMILES           CACTVS               3.385 "OC(=O)CCN1C(=O)Oc2cc(Cl)c(Cl)cc12"                                                         
JHY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c2c(cc(c1Cl)Cl)OC(=O)N2CCC(=O)O"                                                         
JHY SMILES           "OpenEye OEToolkits" 1.7.6 "c1c2c(cc(c1Cl)Cl)OC(=O)N2CCC(=O)O"                                                         
# 
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 
JHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[5,6-bis(chloranyl)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic 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 
JHY "Create component" 2015-11-10 EBI  
JHY "Initial release"  2016-01-13 RCSB 
# 
