data_3KP # _chem_comp.id 3KP _chem_comp.name 1,2,3-trichloropropane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 Cl3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-25 _chem_comp.pdbx_modified_date 2012-04-20 _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 147.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3KP _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 3RLT _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 3KP CL CL CL 0 0 N N N 3.256 -1.712 9.588 0.000 -1.426 -0.181 CL 3KP 1 3KP C1 C1 C 0 1 N N N 2.528 -0.769 8.264 -0.000 0.347 0.148 C1 3KP 2 3KP CL1 CL1 CL 0 0 N N N 1.821 -2.888 6.735 -2.721 0.234 0.258 CL1 3KP 3 3KP C2 C2 C 0 1 N N N 2.227 0.673 8.594 1.249 0.980 -0.468 C2 3KP 4 3KP CL2 CL2 CL 0 0 N N N 3.671 1.526 9.190 2.721 0.234 0.258 CL2 3KP 5 3KP C3 C3 C 0 1 N N N 1.296 -1.496 7.766 -1.249 0.980 -0.468 C3 3KP 6 3KP H1 H1 H 0 1 N N N 3.286 -0.701 7.470 -0.000 0.517 1.225 H1 3KP 7 3KP H2 H2 H 0 1 N N N 1.869 1.177 7.684 1.249 0.810 -1.545 H2 3KP 8 3KP H2A H2A H 0 1 N N N 1.452 0.703 9.374 1.249 2.051 -0.270 H2A 3KP 9 3KP H3 H3 H 0 1 N N N 0.712 -1.867 8.622 -1.249 2.051 -0.270 H3 3KP 10 3KP H3A H3A H 0 1 N N N 0.674 -0.809 7.174 -1.249 0.809 -1.545 H3A 3KP 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 3KP CL C1 SING N N 1 3KP C1 C2 SING N N 2 3KP C1 C3 SING N N 3 3KP CL1 C3 SING N N 4 3KP C2 CL2 SING N N 5 3KP C1 H1 SING N N 6 3KP C2 H2 SING N N 7 3KP C2 H2A SING N N 8 3KP C3 H3 SING N N 9 3KP C3 H3A 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 3KP SMILES ACDLabs 12.01 "ClCC(Cl)CCl" 3KP SMILES_CANONICAL CACTVS 3.370 "ClCC(Cl)CCl" 3KP SMILES CACTVS 3.370 "ClCC(Cl)CCl" 3KP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C(C(CCl)Cl)Cl" 3KP SMILES "OpenEye OEToolkits" 1.7.2 "C(C(CCl)Cl)Cl" 3KP InChI InChI 1.03 "InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2" 3KP InChIKey InChI 1.03 CFXQEHVMCRXUSD-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 3KP "SYSTEMATIC NAME" ACDLabs 12.01 1,2,3-trichloropropane 3KP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1,2,3-tris(chloranyl)propane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3KP "Create component" 2011-04-25 RCSB 3KP "Modify descriptor" 2011-06-04 RCSB #