data_PIP # _chem_comp.id PIP _chem_comp.name PIPERIDINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 85.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PIP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PPC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 PIP N1 N1 N 0 1 N N N Y Y N 0.074 2.687 23.420 0.000 0.316 1.384 N1 PIP 1 PIP C2 C2 C 0 1 N N N N N N 0.019 3.672 24.488 -1.181 -0.247 0.723 C2 PIP 2 PIP C3 C3 C 0 1 N N N N N N -0.704 3.033 25.650 -1.246 0.240 -0.725 C3 PIP 3 PIP C4 C4 C 0 1 N N N N N N 0.155 1.880 26.146 -0.000 -0.239 -1.475 C4 PIP 4 PIP C5 C5 C 0 1 N N N N N N 0.301 0.904 24.982 1.246 0.240 -0.725 C5 PIP 5 PIP C6 C6 C 0 1 N N N N N N 0.905 1.536 23.745 1.181 -0.247 0.722 C6 PIP 6 PIP HN1 HN1 H 0 1 N Y N Y Y N 0.374 3.116 22.545 0.000 -0.037 2.329 HN1 PIP 7 PIP H21 1H2 H 0 1 N N N N N N 1.022 4.071 24.765 -2.079 0.069 1.253 H21 PIP 8 PIP H22 2H2 H 0 1 N N N N N N -0.437 4.637 24.167 -1.118 -1.335 0.736 H22 PIP 9 PIP H31 1H3 H 0 1 N N N N N N -0.961 3.760 26.454 -1.284 1.330 -0.740 H31 PIP 10 PIP H32 2H3 H 0 1 N N N N N N -1.744 2.722 25.396 -2.138 -0.162 -1.205 H32 PIP 11 PIP H41 1H4 H 0 1 N N N N N N 1.133 2.210 26.566 -0.000 -1.328 -1.524 H41 PIP 12 PIP H42 2H4 H 0 1 N N N N N N -0.243 1.402 27.071 -0.000 0.173 -2.484 H42 PIP 13 PIP H51 1H5 H 0 1 N N N N N N 0.880 0.002 25.290 2.137 -0.162 -1.206 H51 PIP 14 PIP H52 2H5 H 0 1 N N N N N N -0.675 0.421 24.744 1.284 1.330 -0.741 H52 PIP 15 PIP H61 1H6 H 0 1 N N N N N N 1.021 0.821 22.896 2.079 0.069 1.252 H61 PIP 16 PIP H62 2H6 H 0 1 N N N N N N 1.984 1.789 23.861 1.119 -1.335 0.735 H62 PIP 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 PIP N1 C2 SING N N 1 PIP N1 C6 SING N N 2 PIP N1 HN1 SING N N 3 PIP C2 C3 SING N N 4 PIP C2 H21 SING N N 5 PIP C2 H22 SING N N 6 PIP C3 C4 SING N N 7 PIP C3 H31 SING N N 8 PIP C3 H32 SING N N 9 PIP C4 C5 SING N N 10 PIP C4 H41 SING N N 11 PIP C4 H42 SING N N 12 PIP C5 C6 SING N N 13 PIP C5 H51 SING N N 14 PIP C5 H52 SING N N 15 PIP C6 H61 SING N N 16 PIP C6 H62 SING N N 17 # 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 PIP SMILES ACDLabs 10.04 N1CCCCC1 PIP SMILES_CANONICAL CACTVS 3.341 C1CCNCC1 PIP SMILES CACTVS 3.341 C1CCNCC1 PIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCNCC1 PIP SMILES "OpenEye OEToolkits" 1.5.0 C1CCNCC1 PIP InChI InChI 1.03 InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 PIP InChIKey InChI 1.03 NQRYJNQNLNOLGT-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 PIP "SYSTEMATIC NAME" ACDLabs 10.04 piperidine PIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 piperidine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PIP "Create component" 1999-07-08 EBI PIP "Modify descriptor" 2011-06-04 RCSB PIP "Modify backbone" 2023-11-03 PDBE #