data_5TO # _chem_comp.id 5TO _chem_comp.name 3-cyclopentyl-1-pyrrolidin-1-yl-propan-1-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-30 _chem_comp.pdbx_modified_date 2016-01-29 _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 195.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TO _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 5F1J _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.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 5TO CAG C1 C 0 1 N N N 33.919 70.276 11.153 3.805 -0.756 -0.744 CAG 5TO 1 5TO CAB C2 C 0 1 N N N 33.884 69.396 12.413 4.799 -0.263 0.327 CAB 5TO 2 5TO CAC C3 C 0 1 N N N 32.888 70.079 13.373 4.377 1.203 0.592 CAC 5TO 3 5TO CAH C4 C 0 1 N N N 32.476 71.396 12.703 2.832 1.133 0.517 CAH 5TO 4 5TO CAM C5 C 0 1 N N N 33.572 71.634 11.700 2.553 0.132 -0.624 CAM 5TO 5 5TO CAI C6 C 0 1 N N N 33.129 72.495 10.526 1.333 -0.725 -0.282 CAI 5TO 6 5TO CAF C7 C 0 1 N N N 32.503 73.819 10.978 0.078 0.149 -0.288 CAF 5TO 7 5TO CAL C8 C 0 1 N N N 32.355 74.850 9.866 -1.124 -0.696 0.048 CAL 5TO 8 5TO OAA O1 O 0 1 N N N 32.784 74.610 8.693 -0.990 -1.881 0.270 OAA 5TO 9 5TO NAN N1 N 0 1 N N N 31.661 75.938 10.091 -2.349 -0.135 0.102 NAN 5TO 10 5TO CAJ C9 C 0 1 N N N 31.318 77.000 9.073 -2.655 1.285 -0.151 CAJ 5TO 11 5TO CAD C10 C 0 1 N N N 30.510 78.103 9.732 -4.144 1.299 -0.579 CAD 5TO 12 5TO CAE C11 C 0 1 N N N 30.700 77.764 11.226 -4.741 0.197 0.336 CAE 5TO 13 5TO CAK C12 C 0 1 N N N 31.083 76.289 11.439 -3.601 -0.839 0.416 CAK 5TO 14 5TO H1 H1 H 0 1 N N N 33.176 69.943 10.414 4.242 -0.650 -1.737 H1 5TO 15 5TO H2 H2 H 0 1 N N N 34.919 70.275 10.694 3.542 -1.797 -0.560 H2 5TO 16 5TO H3 H3 H 0 1 N N N 33.541 68.381 12.163 4.706 -0.857 1.236 H3 5TO 17 5TO H4 H4 H 0 1 N N N 34.883 69.343 12.871 5.820 -0.303 -0.053 H4 5TO 18 5TO H5 H5 H 0 1 N N N 32.007 69.438 13.527 4.701 1.526 1.581 H5 5TO 19 5TO H6 H6 H 0 1 N N N 33.369 70.279 14.342 4.774 1.865 -0.178 H6 5TO 20 5TO H7 H7 H 0 1 N N N 32.430 72.214 13.437 2.420 0.764 1.457 H7 5TO 21 5TO H8 H8 H 0 1 N N N 31.501 71.296 12.204 2.416 2.112 0.278 H8 5TO 22 5TO H9 H9 H 0 1 N N N 34.448 72.084 12.190 2.384 0.668 -1.558 H9 5TO 23 5TO H10 H10 H 0 1 N N N 32.387 71.936 9.938 1.227 -1.518 -1.023 H10 5TO 24 5TO H11 H11 H 0 1 N N N 34.005 72.714 9.898 1.464 -1.167 0.706 H11 5TO 25 5TO H12 H12 H 0 1 N N N 33.138 74.250 11.766 0.183 0.941 0.453 H12 5TO 26 5TO H13 H13 H 0 1 N N N 31.504 73.607 11.387 -0.053 0.590 -1.276 H13 5TO 27 5TO H14 H14 H 0 1 N N N 30.728 76.550 8.261 -2.516 1.871 0.757 H14 5TO 28 5TO H15 H15 H 0 1 N N N 32.246 77.424 8.661 -2.026 1.671 -0.953 H15 5TO 29 5TO H16 H16 H 0 1 N N N 30.913 79.097 9.490 -4.600 2.267 -0.373 H16 5TO 30 5TO H17 H17 H 0 1 N N N 29.451 78.056 9.440 -4.251 1.034 -1.631 H17 5TO 31 5TO H18 H18 H 0 1 N N N 31.498 78.401 11.636 -4.972 0.599 1.323 H18 5TO 32 5TO H19 H19 H 0 1 N N N 29.759 77.967 11.759 -5.628 -0.243 -0.119 H19 5TO 33 5TO H20 H20 H 0 1 N N N 30.202 75.673 11.672 -3.770 -1.636 -0.308 H20 5TO 34 5TO H21 H21 H 0 1 N N N 31.830 76.178 12.239 -3.550 -1.254 1.423 H21 5TO 35 # 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 5TO OAA CAL DOUB N N 1 5TO CAJ CAD SING N N 2 5TO CAJ NAN SING N N 3 5TO CAD CAE SING N N 4 5TO CAL NAN SING N N 5 5TO CAL CAF SING N N 6 5TO NAN CAK SING N N 7 5TO CAI CAF SING N N 8 5TO CAI CAM SING N N 9 5TO CAG CAM SING N N 10 5TO CAG CAB SING N N 11 5TO CAE CAK SING N N 12 5TO CAM CAH SING N N 13 5TO CAB CAC SING N N 14 5TO CAH CAC SING N N 15 5TO CAG H1 SING N N 16 5TO CAG H2 SING N N 17 5TO CAB H3 SING N N 18 5TO CAB H4 SING N N 19 5TO CAC H5 SING N N 20 5TO CAC H6 SING N N 21 5TO CAH H7 SING N N 22 5TO CAH H8 SING N N 23 5TO CAM H9 SING N N 24 5TO CAI H10 SING N N 25 5TO CAI H11 SING N N 26 5TO CAF H12 SING N N 27 5TO CAF H13 SING N N 28 5TO CAJ H14 SING N N 29 5TO CAJ H15 SING N N 30 5TO CAD H16 SING N N 31 5TO CAD H17 SING N N 32 5TO CAE H18 SING N N 33 5TO CAE H19 SING N N 34 5TO CAK H20 SING N N 35 5TO CAK H21 SING N N 36 # 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 5TO InChI InChI 1.03 "InChI=1S/C12H21NO/c14-12(13-9-3-4-10-13)8-7-11-5-1-2-6-11/h11H,1-10H2" 5TO InChIKey InChI 1.03 QNSQANVPHXTUQU-UHFFFAOYSA-N 5TO SMILES_CANONICAL CACTVS 3.385 "O=C(CCC1CCCC1)N2CCCC2" 5TO SMILES CACTVS 3.385 "O=C(CCC1CCCC1)N2CCCC2" 5TO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1CCC(C1)CCC(=O)N2CCCC2" 5TO SMILES "OpenEye OEToolkits" 2.0.4 "C1CCC(C1)CCC(=O)N2CCCC2" # 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 5TO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 3-cyclopentyl-1-pyrrolidin-1-yl-propan-1-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5TO "Create component" 2015-11-30 EBI 5TO "Initial release" 2016-02-03 RCSB #