data_JNV
# 
_chem_comp.id                                    JNV 
_chem_comp.name                                  "1-(3,4-dichlorophenyl)propan-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 Cl2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        203.065 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JNV 
_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        5QF7 
_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 
JNV C10  C1  C  0 1 Y N N 29.604 -8.955  -30.204 1.027  -0.581 0.188  C10  JNV 1  
JNV C01  C2  C  0 1 N N N 28.738 -12.122 -26.013 -4.892 -0.328 -0.229 C01  JNV 2  
JNV C02  C3  C  0 1 N N N 29.481 -10.965 -26.574 -3.406 -0.086 -0.289 C02  JNV 3  
JNV O03  O1  O  0 1 N N N 29.128 -9.875  -26.379 -2.852 0.004  -1.359 O03  JNV 4  
JNV C04  C4  C  0 1 N N N 30.645 -11.286 -27.417 -2.611 0.042  0.984  C04  JNV 5  
JNV C05  C5  C  0 1 Y N N 30.659 -10.513 -28.669 -1.161 0.278  0.649  C05  JNV 6  
JNV C06  C6  C  0 1 Y N N 31.726 -10.583 -29.483 -0.688 1.567  0.496  C06  JNV 7  
JNV C07  C7  C  0 1 Y N N 31.782 -9.841  -30.642 0.642  1.785  0.190  C07  JNV 8  
JNV C08  C8  C  0 1 Y N N 30.750 -9.043  -31.033 1.501  0.712  0.035  C08  JNV 9  
JNV CL09 CL1 CL 0 0 N N N 30.909 -8.185  -32.514 3.172  0.985  -0.350 CL09 JNV 10 
JNV CL11 CL2 CL 0 0 N N N 28.182 -7.911  -30.639 2.105  -1.928 0.002  CL11 JNV 11 
JNV C12  C9  C  0 1 Y N N 29.593 -9.682  -29.032 -0.304 -0.796 0.495  C12  JNV 12 
JNV H011 H1  H  0 0 N N N 27.875 -11.759 -25.436 -5.292 -0.392 -1.241 H011 JNV 13 
JNV H012 H2  H  0 0 N N N 28.386 -12.764 -26.834 -5.088 -1.262 0.299  H012 JNV 14 
JNV H013 H3  H  0 0 N N N 29.403 -12.700 -25.354 -5.373 0.495  0.300  H013 JNV 15 
JNV H042 H4  H  0 0 N N N 30.618 -12.358 -27.663 -2.990 0.881  1.566  H042 JNV 16 
JNV H041 H5  H  0 0 N N N 31.563 -11.062 -26.853 -2.705 -0.876 1.565  H041 JNV 17 
JNV H061 H6  H  0 0 N N N 32.551 -11.230 -29.225 -1.358 2.406  0.617  H061 JNV 18 
JNV H071 H7  H  0 0 N N N 32.668 -9.893  -31.257 1.011  2.793  0.070  H071 JNV 19 
JNV H121 H8  H  0 0 N N N 28.738 -9.608  -28.376 -0.674 -1.804 0.614  H121 JNV 20 
# 
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 
JNV CL09 C08  SING N N 1  
JNV C08  C07  DOUB Y N 2  
JNV C08  C10  SING Y N 3  
JNV C07  C06  SING Y N 4  
JNV CL11 C10  SING N N 5  
JNV C10  C12  DOUB Y N 6  
JNV C06  C05  DOUB Y N 7  
JNV C12  C05  SING Y N 8  
JNV C05  C04  SING N N 9  
JNV C04  C02  SING N N 10 
JNV C02  O03  DOUB N N 11 
JNV C02  C01  SING N N 12 
JNV C01  H011 SING N N 13 
JNV C01  H012 SING N N 14 
JNV C01  H013 SING N N 15 
JNV C04  H042 SING N N 16 
JNV C04  H041 SING N N 17 
JNV C06  H061 SING N N 18 
JNV C07  H071 SING N N 19 
JNV C12  H121 SING N N 20 
# 
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 
JNV SMILES           ACDLabs              12.01 "c1(cc(CC(C)=O)ccc1Cl)Cl"                                         
JNV InChI            InChI                1.03  "InChI=1S/C9H8Cl2O/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5H,4H2,1H3" 
JNV InChIKey         InChI                1.03  AJUAASWQUWIMHM-UHFFFAOYSA-N                                       
JNV SMILES_CANONICAL CACTVS               3.385 "CC(=O)Cc1ccc(Cl)c(Cl)c1"                                         
JNV SMILES           CACTVS               3.385 "CC(=O)Cc1ccc(Cl)c(Cl)c1"                                         
JNV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Cc1ccc(c(c1)Cl)Cl"                                         
JNV SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)Cc1ccc(c(c1)Cl)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 
JNV "SYSTEMATIC NAME" ACDLabs              12.01 "1-(3,4-dichlorophenyl)propan-2-one" 
JNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3,4-dichlorophenyl)propan-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JNV "Create component" 2018-09-11 RCSB 
JNV "Initial release"  2018-10-10 RCSB 
# 
