data_15O # _chem_comp.id 15O _chem_comp.name 1-chloronaphthalene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Cl" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-15 _chem_comp.pdbx_modified_date 2013-10-11 _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 162.616 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 15O _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 4HJL _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 15O C01 C01 C 0 1 Y N N 13.111 53.393 81.951 2.866 0.841 0.001 C01 15O 1 15O C02 C02 C 0 1 Y N N 13.359 53.534 80.583 1.906 1.851 0.000 C02 15O 2 15O C03 C03 C 0 1 Y N N 13.813 52.443 79.842 0.577 1.555 0.000 C03 15O 3 15O C04 C04 C 0 1 Y N N 14.027 51.179 80.479 0.164 0.213 -0.000 C04 15O 4 15O C05 C05 C 0 1 Y N N 13.780 51.052 81.822 1.141 -0.815 -0.001 C05 15O 5 15O C06 C06 C 0 1 Y N N 13.313 52.168 82.580 2.503 -0.471 0.000 C06 15O 6 15O C07 C07 C 0 1 Y N N 13.984 49.800 82.475 0.727 -2.158 -0.000 C07 15O 7 15O C08 C08 C 0 1 Y N N 14.442 48.701 81.753 -0.601 -2.455 0.001 C08 15O 8 15O C09 C09 C 0 1 Y N N 14.699 48.826 80.385 -1.562 -1.445 0.000 C09 15O 9 15O C10 C10 C 0 1 Y N N 14.496 50.044 79.741 -1.199 -0.132 -0.000 C10 15O 10 15O CL1 CL1 CL 0 0 N N N 14.829 50.127 78.044 -2.414 1.108 -0.000 CL1 15O 11 15O H1 H1 H 0 1 N N N 12.761 54.239 82.523 3.914 1.103 -0.004 H1 15O 12 15O H2 H2 H 0 1 N N N 13.199 54.487 80.100 2.221 2.884 0.001 H2 15O 13 15O H3 H3 H 0 1 N N N 14.004 52.552 78.785 -0.156 2.349 0.001 H3 15O 14 15O H4 H4 H 0 1 N N N 13.117 52.062 83.637 3.258 -1.243 -0.004 H4 15O 15 15O H5 H5 H 0 1 N N N 13.783 49.704 83.532 1.460 -2.951 -0.001 H5 15O 16 15O H6 H6 H 0 1 N N N 14.598 47.754 82.249 -0.915 -3.488 0.001 H6 15O 17 15O H7 H7 H 0 1 N N N 15.056 47.975 79.825 -2.609 -1.708 0.000 H7 15O 18 # 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 15O CL1 C10 SING N N 1 15O C10 C09 DOUB Y N 2 15O C10 C04 SING Y N 3 15O C03 C04 DOUB Y N 4 15O C03 C02 SING Y N 5 15O C09 C08 SING Y N 6 15O C04 C05 SING Y N 7 15O C02 C01 DOUB Y N 8 15O C08 C07 DOUB Y N 9 15O C05 C07 SING Y N 10 15O C05 C06 DOUB Y N 11 15O C01 C06 SING Y N 12 15O C01 H1 SING N N 13 15O C02 H2 SING N N 14 15O C03 H3 SING N N 15 15O C06 H4 SING N N 16 15O C07 H5 SING N N 17 15O C08 H6 SING N N 18 15O C09 H7 SING N N 19 # 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 15O SMILES ACDLabs 12.01 Clc2cccc1ccccc12 15O InChI InChI 1.03 "InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" 15O InChIKey InChI 1.03 JTPNRXUCIXHOKM-UHFFFAOYSA-N 15O SMILES_CANONICAL CACTVS 3.370 Clc1cccc2ccccc12 15O SMILES CACTVS 3.370 Clc1cccc2ccccc12 15O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2Cl" 15O SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2Cl" # 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 15O "SYSTEMATIC NAME" ACDLabs 12.01 1-chloronaphthalene 15O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1-chloranylnaphthalene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 15O "Create component" 2012-10-15 RCSB 15O "Initial release" 2013-10-16 RCSB #