data_7CL # _chem_comp.id 7CL _chem_comp.name 1-chloropentane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 Cl" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-16 _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 106.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CL _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 3G4V _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 7CL CL1 CL1 CL 0 0 N N N 16.085 6.252 18.327 -2.718 0.166 -0.000 CL1 7CL 1 7CL C1 C1 C 0 1 N N N 17.405 5.289 17.574 -1.138 -0.704 0.002 C1 7CL 2 7CL C2 C2 C 0 1 N N N 16.997 4.718 16.214 0.004 0.313 -0.001 C2 7CL 3 7CL C3 C3 C 0 1 N N N 18.085 3.710 15.790 1.344 -0.426 0.001 C3 7CL 4 7CL C4 C4 C 0 1 N N N 17.453 2.545 15.007 2.487 0.592 -0.002 C4 7CL 5 7CL C5 C5 C 0 1 N N N 18.382 1.317 15.031 3.827 -0.147 0.000 C5 7CL 6 7CL H1 H1 H 0 1 N N N 18.279 5.942 17.433 -1.068 -1.327 0.893 H1 7CL 7 7CL H1A H1A H 0 1 N N N 17.635 4.446 18.242 -1.068 -1.332 -0.887 H1A 7CL 8 7CL H2 H2 H 0 1 N N N 16.023 4.213 16.292 -0.066 0.936 -0.892 H2 7CL 9 7CL H2A H2A H 0 1 N N N 16.903 5.522 15.469 -0.066 0.941 0.888 H2A 7CL 10 7CL H3 H3 H 0 1 N N N 18.821 4.219 15.151 1.415 -1.049 0.893 H3 7CL 11 7CL H3A H3A H 0 1 N N N 18.578 3.313 16.690 1.415 -1.053 -0.887 H3A 7CL 12 7CL H4 H4 H 0 1 N N N 16.491 2.279 15.469 2.417 1.215 -0.893 H4 7CL 13 7CL H4A H4A H 0 1 N N N 17.299 2.857 13.963 2.417 1.219 0.887 H4A 7CL 14 7CL H5 H5 H 0 1 N N N 18.604 1.004 14.000 4.641 0.578 -0.002 H5 7CL 15 7CL H5A H5A H 0 1 N N N 19.319 1.577 15.545 3.898 -0.770 0.892 H5A 7CL 16 7CL H5B H5B H 0 1 N N N 17.887 0.493 15.566 3.898 -0.775 -0.888 H5B 7CL 17 # 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 7CL C1 CL1 SING N N 1 7CL C2 C1 SING N N 2 7CL C1 H1 SING N N 3 7CL C1 H1A SING N N 4 7CL C3 C2 SING N N 5 7CL C2 H2 SING N N 6 7CL C2 H2A SING N N 7 7CL C4 C3 SING N N 8 7CL C3 H3 SING N N 9 7CL C3 H3A SING N N 10 7CL C4 C5 SING N N 11 7CL C4 H4 SING N N 12 7CL C4 H4A SING N N 13 7CL C5 H5 SING N N 14 7CL C5 H5A SING N N 15 7CL C5 H5B SING N N 16 # 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 7CL SMILES ACDLabs 10.04 ClCCCCC 7CL SMILES_CANONICAL CACTVS 3.341 CCCCCCl 7CL SMILES CACTVS 3.341 CCCCCCl 7CL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCl 7CL SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCl 7CL InChI InChI 1.03 InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3 7CL InChIKey InChI 1.03 SQCZQTSHSZLZIQ-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 7CL "SYSTEMATIC NAME" ACDLabs 10.04 1-chloropentane 7CL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-chloropentane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7CL "Create component" 2009-02-16 RCSB 7CL "Modify descriptor" 2011-06-04 RCSB #