data_0CL # _chem_comp.id 0CL _chem_comp.name 1,3-dichloropropane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H6 Cl2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 112.986 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0CL _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 3G4U _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 0CL CL1 CL1 CL 0 0 N N N 37.279 -0.454 35.378 -2.721 0.289 0.000 CL1 0CL 1 0CL C2 C2 C 0 1 N N N 38.715 -0.648 34.315 -1.249 -0.752 0.000 C2 0CL 2 0CL C3 C3 C 0 1 N N N 38.388 -0.112 32.924 -0.000 0.132 -0.000 C3 0CL 3 0CL C4 C4 C 0 1 N N N 39.642 -0.278 32.043 1.249 -0.752 0.000 C4 0CL 4 0CL CL5 CL5 CL 0 0 N N N 40.588 1.251 32.116 2.721 0.289 -0.000 CL5 0CL 5 0CL H2 H2 H 0 1 N N N 39.563 -0.087 34.736 -1.249 -1.381 0.890 H2 0CL 6 0CL H2A H2A H 0 1 N N N 38.982 -1.713 34.246 -1.249 -1.381 -0.890 H2A 0CL 7 0CL H3 H3 H 0 1 N N N 37.548 -0.676 32.492 -0.000 0.761 -0.890 H3 0CL 8 0CL H3A H3A H 0 1 N N N 38.100 0.948 32.982 -0.000 0.761 0.890 H3A 0CL 9 0CL H4 H4 H 0 1 N N N 40.253 -1.114 32.415 1.249 -1.381 0.890 H4 0CL 10 0CL H4A H4A H 0 1 N N N 39.350 -0.494 31.005 1.249 -1.381 -0.890 H4A 0CL 11 # 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 0CL C2 CL1 SING N N 1 0CL C3 C2 SING N N 2 0CL C2 H2 SING N N 3 0CL C2 H2A SING N N 4 0CL C4 C3 SING N N 5 0CL C3 H3 SING N N 6 0CL C3 H3A SING N N 7 0CL C4 CL5 SING N N 8 0CL C4 H4 SING N N 9 0CL C4 H4A SING N N 10 # 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 0CL SMILES ACDLabs 10.04 ClCCCCl 0CL SMILES_CANONICAL CACTVS 3.341 ClCCCCl 0CL SMILES CACTVS 3.341 ClCCCCl 0CL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCl)CCl" 0CL SMILES "OpenEye OEToolkits" 1.5.0 "C(CCl)CCl" 0CL InChI InChI 1.03 InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2 0CL InChIKey InChI 1.03 YHRUOJUYPBUZOS-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 0CL "SYSTEMATIC NAME" ACDLabs 10.04 1,3-dichloropropane 0CL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3-dichloropropane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0CL "Create component" 2009-02-17 RCSB 0CL "Modify descriptor" 2011-06-04 RCSB #