data_DIY # _chem_comp.id DIY _chem_comp.name 5-BUTYLPIPERIDINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 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 141.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DIY _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 1A1E _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 DIY N1 N1 N 0 1 N N N Y Y N 41.771 -9.459 44.656 -1.465 -0.227 -2.054 N1 DIY 1 DIY C2 C2 C 0 1 N N N N N N 43.010 -10.208 44.879 -0.571 0.290 -3.095 C2 DIY 2 DIY C6 C6 C 0 1 N N N N N N 40.672 -9.774 45.545 -0.978 0.279 -0.767 C6 DIY 3 DIY C3 C3 C 0 1 N N N N N N 43.503 -9.748 46.237 0.827 -0.305 -2.919 C3 DIY 4 DIY C4 C4 C 0 1 N N N N N N 42.397 -9.944 47.266 1.384 0.111 -1.555 C4 DIY 5 DIY C5 C5 C 0 1 N N R N N N 41.021 -9.341 46.932 0.397 -0.315 -0.463 C5 DIY 6 DIY "C1'" "C1'" C 0 1 N N N N N N 40.916 -7.843 47.112 0.886 0.192 0.894 "C1'" DIY 7 DIY "C2'" "C2'" C 0 1 N N N N N N 41.200 -7.514 48.554 -0.101 -0.232 1.982 "C2'" DIY 8 DIY "C3'" "C3'" C 0 1 N N N N N N 41.546 -6.062 48.731 0.387 0.275 3.340 "C3'" DIY 9 DIY "C4'" "C4'" C 0 1 N N N N N N 40.343 -5.283 48.302 -0.599 -0.149 4.429 "C4'" DIY 10 DIY HN1 HN1 H 0 1 N Y N Y Y N 41.472 -9.563 43.686 -2.367 0.197 -2.210 HN1 DIY 11 DIY H21 1H2 H 0 1 N N N N N N 42.892 -11.313 44.790 -0.514 1.376 -3.017 H21 DIY 12 DIY H22 2H2 H 0 1 N N N N N N 43.760 -10.094 44.062 -0.960 0.017 -4.076 H22 DIY 13 DIY H61 1H6 H 0 1 N N N N N N 39.707 -9.337 45.195 -1.677 -0.000 0.020 H61 DIY 14 DIY H62 2H6 H 0 1 N N N N N N 40.384 -10.850 45.497 -0.900 1.365 -0.811 H62 DIY 15 DIY H31 1H3 H 0 1 N N N N N N 44.452 -10.251 46.535 1.482 0.063 -3.708 H31 DIY 16 DIY H32 2H3 H 0 1 N N N N N N 43.880 -8.699 46.216 0.768 -1.392 -2.972 H32 DIY 17 DIY H41 1H4 H 0 1 N N N N N N 42.283 -11.030 47.488 1.512 1.193 -1.528 H41 DIY 18 DIY H42 2H4 H 0 1 N N N N N N 42.739 -9.565 48.257 2.345 -0.376 -1.389 H42 DIY 19 DIY H5 H5 H 0 1 N N N N N N 40.282 -9.727 47.672 0.327 -1.403 -0.441 H5 DIY 20 DIY "H1'1" "1H1'" H 0 0 N N N N N N 41.571 -7.280 46.407 0.956 1.279 0.871 "H1'1" DIY 21 DIY "H1'2" "2H1'" H 0 0 N N N N N N 39.936 -7.437 46.765 1.867 -0.231 1.108 "H1'2" DIY 22 DIY "H2'1" "1H2'" H 0 0 N N N N N N 40.354 -7.815 49.215 -0.171 -1.320 2.005 "H2'1" DIY 23 DIY "H2'2" "2H2'" H 0 0 N N N N N N 41.992 -8.176 48.974 -1.082 0.190 1.768 "H2'2" DIY 24 DIY "H3'1" "1H3'" H 0 0 N N N N N N 41.888 -5.812 49.762 0.458 1.363 3.318 "H3'1" DIY 25 DIY "H3'2" "2H3'" H 0 0 N N N N N N 42.478 -5.762 48.198 1.369 -0.147 3.555 "H3'2" DIY 26 DIY "H4'1" "1H4'" H 0 0 N N N N N N 40.599 -4.205 48.433 -0.251 0.212 5.397 "H4'1" DIY 27 DIY "H4'2" "2H4'" H 0 0 N N N N N N 40.000 -5.532 47.270 -1.581 0.274 4.215 "H4'2" DIY 28 DIY "H4'3" "3H4'" H 0 0 N N N N N N 39.410 -5.582 48.834 -0.670 -1.236 4.452 "H4'3" DIY 29 # 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 DIY N1 C2 SING N N 1 DIY N1 C6 SING N N 2 DIY N1 HN1 SING N N 3 DIY C2 C3 SING N N 4 DIY C2 H21 SING N N 5 DIY C2 H22 SING N N 6 DIY C6 C5 SING N N 7 DIY C6 H61 SING N N 8 DIY C6 H62 SING N N 9 DIY C3 C4 SING N N 10 DIY C3 H31 SING N N 11 DIY C3 H32 SING N N 12 DIY C4 C5 SING N N 13 DIY C4 H41 SING N N 14 DIY C4 H42 SING N N 15 DIY C5 "C1'" SING N N 16 DIY C5 H5 SING N N 17 DIY "C1'" "C2'" SING N N 18 DIY "C1'" "H1'1" SING N N 19 DIY "C1'" "H1'2" SING N N 20 DIY "C2'" "C3'" SING N N 21 DIY "C2'" "H2'1" SING N N 22 DIY "C2'" "H2'2" SING N N 23 DIY "C3'" "C4'" SING N N 24 DIY "C3'" "H3'1" SING N N 25 DIY "C3'" "H3'2" SING N N 26 DIY "C4'" "H4'1" SING N N 27 DIY "C4'" "H4'2" SING N N 28 DIY "C4'" "H4'3" SING N N 29 # 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 DIY SMILES ACDLabs 10.04 "N1CCCC(CCCC)C1" DIY SMILES_CANONICAL CACTVS 3.341 "CCCC[C@@H]1CCCNC1" DIY SMILES CACTVS 3.341 "CCCC[CH]1CCCNC1" DIY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@H]1CCCNC1" DIY SMILES "OpenEye OEToolkits" 1.5.0 CCCCC1CCCNC1 DIY InChI InChI 1.03 InChI=1S/C9H19N/c1-2-3-5-9-6-4-7-10-8-9/h9-10H,2-8H2,1H3/t9-/m1/s1 DIY InChIKey InChI 1.03 HWWOYRDUDOPLLL-SECBINFHSA-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 DIY "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-butylpiperidine" DIY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-butylpiperidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DIY "Create component" 1999-07-08 EBI DIY "Modify descriptor" 2011-06-04 RCSB DIY "Modify backbone" 2023-11-03 PDBE #