data_YAN # _chem_comp.id YAN _chem_comp.name 1,2-DICHLOROBENZENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 Cl2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-12 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.002 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YAN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 YAN CL1 CL1 CL 0 0 N N N -23.269 26.152 -6.282 4.192 -2.402 2.839 CL1 YAN 1 YAN CAG CAG C 0 1 Y N N -22.892 25.532 -4.711 2.878 -1.652 2.002 CAG YAN 2 YAN CAE CAE C 0 1 Y N N -23.371 24.273 -4.344 2.921 -1.631 0.608 CAE YAN 3 YAN CAC CAC C 0 1 Y N N -23.075 23.753 -3.084 1.885 -1.036 -0.112 CAC YAN 4 YAN CAD CAD C 0 1 Y N N -22.308 24.491 -2.185 0.807 -0.463 0.561 CAD YAN 5 YAN CAF CAF C 0 1 Y N N -21.833 25.749 -2.548 0.764 -0.484 1.955 CAF YAN 6 YAN CAH CAH C 0 1 Y N N -22.126 26.276 -3.808 1.800 -1.079 2.676 CAH YAN 7 YAN CL2 CL2 CL 0 0 N N N -21.523 27.844 -4.236 1.690 -1.073 4.401 CL2 YAN 8 YAN HAE HAE H 0 1 N N N -23.971 23.701 -5.036 3.754 -2.072 0.067 HAE YAN 9 YAN HAC HAC H 0 1 N N N -23.441 22.776 -2.805 1.918 -1.019 -1.198 HAC YAN 10 YAN HAD HAD H 0 1 N N N -22.082 24.088 -1.209 0.000 -0.000 -0.000 HAD YAN 11 YAN HAF HAF H 0 1 N N N -21.236 26.319 -1.852 -0.084 -0.032 2.464 HAF YAN 12 # 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 YAN CL1 CAG SING N N 1 YAN CAG CAE DOUB Y N 2 YAN CAG CAH SING Y N 3 YAN CAE CAC SING Y N 4 YAN CAE HAE SING N N 5 YAN CAC CAD DOUB Y N 6 YAN CAC HAC SING N N 7 YAN CAD CAF SING Y N 8 YAN CAD HAD SING N N 9 YAN CAF CAH DOUB Y N 10 YAN CAF HAF SING N N 11 YAN CAH CL2 SING N N 12 # 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 YAN SMILES ACDLabs 10.04 Clc1ccccc1Cl YAN SMILES_CANONICAL CACTVS 3.341 Clc1ccccc1Cl YAN SMILES CACTVS 3.341 Clc1ccccc1Cl YAN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)Cl)Cl" YAN SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)Cl)Cl" YAN InChI InChI 1.03 "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" YAN InChIKey InChI 1.03 RFFLAFLAYFXFSW-UHFFFAOYSA-N # 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 YAN "SYSTEMATIC NAME" ACDLabs 10.04 1,2-dichlorobenzene YAN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,2-dichlorobenzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YAN "Create component" 2007-02-12 RCSB YAN "Modify descriptor" 2011-06-04 RCSB #