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 #