data_8RV # _chem_comp.id 8RV _chem_comp.name "N-(1-benzylpiperidin-4-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 232.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8RV _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 5POJ _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 8RV N1 N1 N 0 1 N N N -7.238 11.242 0.854 -2.990 0.123 0.289 N1 8RV 1 8RV C4 C1 C 0 1 N N N -9.147 11.923 -0.552 -1.720 2.068 -0.483 C4 8RV 2 8RV C5 C2 C 0 1 N N N -9.862 13.128 -1.147 -0.689 1.885 0.633 C5 8RV 3 8RV C6 C3 C 0 1 N N N -9.032 14.620 0.521 -0.144 -0.340 -0.157 C6 8RV 4 8RV C7 C4 C 0 1 N N N -8.308 13.481 1.233 -1.158 -0.224 -1.296 C7 8RV 5 8RV C8 C5 C 0 1 N N N -10.002 15.406 -1.553 1.459 0.903 1.166 C8 8RV 6 8RV C10 C6 C 0 1 Y N N -8.484 17.247 -2.331 3.621 0.900 -0.095 C10 8RV 7 8RV C13 C7 C 0 1 Y N N -9.620 19.046 -0.591 3.823 -1.849 0.121 C13 8RV 8 8RV C1 C8 C 0 1 N N N -6.693 9.203 2.047 -4.690 -1.369 1.290 C1 8RV 9 8RV C2 C9 C 0 1 N N N -7.695 10.237 1.621 -3.975 -0.778 0.102 C2 8RV 10 8RV C3 C10 C 0 1 N N N -7.941 12.377 0.254 -2.299 0.703 -0.865 C3 8RV 11 8RV N2 N2 N 0 1 N N N -9.164 14.388 -0.913 0.381 0.992 0.171 N2 8RV 12 8RV C9 C11 C 0 1 Y N N -9.503 16.833 -1.494 2.639 0.184 0.564 C9 8RV 13 8RV C11 C12 C 0 1 Y N N -8.032 18.558 -2.294 4.704 0.241 -0.647 C11 8RV 14 8RV C12 C13 C 0 1 Y N N -8.604 19.453 -1.420 4.805 -1.133 -0.539 C12 8RV 15 8RV C14 C14 C 0 1 Y N N -10.080 17.738 -0.623 2.740 -1.190 0.672 C14 8RV 16 8RV O1 O1 O 0 1 N N N -8.863 10.098 1.989 -4.285 -1.113 -1.021 O1 8RV 17 8RV H1 H1 H 0 1 N N N -6.257 11.209 0.662 -2.742 0.391 1.188 H1 8RV 18 8RV H2 H2 H 0 1 N N N -9.840 11.377 0.106 -2.522 2.718 -0.134 H2 8RV 19 8RV H3 H3 H 0 1 N N N -8.813 11.260 -1.364 -1.240 2.516 -1.353 H3 8RV 20 8RV H4 H4 H 0 1 N N N -10.864 13.196 -0.698 -0.265 2.853 0.898 H4 8RV 21 8RV H5 H5 H 0 1 N N N -9.956 12.977 -2.233 -1.173 1.450 1.507 H5 8RV 22 8RV H6 H6 H 0 1 N N N -8.466 15.550 0.677 -0.631 -0.765 0.721 H6 8RV 23 8RV H7 H7 H 0 1 N N N -10.037 14.725 0.955 0.677 -0.988 -0.466 H7 8RV 24 8RV H8 H8 H 0 1 N N N -8.965 13.068 2.012 -0.669 0.188 -2.179 H8 8RV 25 8RV H9 H9 H 0 1 N N N -7.390 13.871 1.696 -1.559 -1.210 -1.530 H9 8RV 26 8RV H10 H10 H 0 1 N N N -10.989 15.378 -1.068 1.759 1.906 1.467 H10 8RV 27 8RV H11 H11 H 0 1 N N N -10.106 15.133 -2.613 1.104 0.353 2.037 H11 8RV 28 8RV H12 H12 H 0 1 N N N -8.036 16.545 -3.019 3.539 1.974 -0.184 H12 8RV 29 8RV H13 H13 H 0 1 N N N -10.066 19.752 0.094 3.903 -2.922 0.206 H13 8RV 30 8RV H14 H14 H 0 1 N N N -7.193 8.437 2.659 -4.278 -0.951 2.208 H14 8RV 31 8RV H15 H15 H 0 1 N N N -6.253 8.731 1.157 -5.753 -1.133 1.228 H15 8RV 32 8RV H16 H16 H 0 1 N N N -5.899 9.683 2.638 -4.558 -2.451 1.292 H16 8RV 33 8RV H17 H17 H 0 1 N N N -7.247 12.831 -0.469 -3.003 0.823 -1.689 H17 8RV 34 8RV H19 H19 H 0 1 N N N -7.234 18.875 -2.949 5.470 0.800 -1.163 H19 8RV 35 8RV H20 H20 H 0 1 N N N -8.254 20.474 -1.386 5.651 -1.648 -0.970 H20 8RV 36 8RV H21 H21 H 0 1 N N N -10.884 17.429 0.028 1.973 -1.749 1.188 H21 8RV 37 # 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 8RV C10 C11 DOUB Y N 1 8RV C10 C9 SING Y N 2 8RV C11 C12 SING Y N 3 8RV C8 C9 SING N N 4 8RV C8 N2 SING N N 5 8RV C9 C14 DOUB Y N 6 8RV C12 C13 DOUB Y N 7 8RV C5 N2 SING N N 8 8RV C5 C4 SING N N 9 8RV N2 C6 SING N N 10 8RV C14 C13 SING Y N 11 8RV C4 C3 SING N N 12 8RV C3 N1 SING N N 13 8RV C3 C7 SING N N 14 8RV C6 C7 SING N N 15 8RV N1 C2 SING N N 16 8RV C2 O1 DOUB N N 17 8RV C2 C1 SING N N 18 8RV N1 H1 SING N N 19 8RV C4 H2 SING N N 20 8RV C4 H3 SING N N 21 8RV C5 H4 SING N N 22 8RV C5 H5 SING N N 23 8RV C6 H6 SING N N 24 8RV C6 H7 SING N N 25 8RV C7 H8 SING N N 26 8RV C7 H9 SING N N 27 8RV C8 H10 SING N N 28 8RV C8 H11 SING N N 29 8RV C10 H12 SING N N 30 8RV C13 H13 SING N N 31 8RV C1 H14 SING N N 32 8RV C1 H15 SING N N 33 8RV C1 H16 SING N N 34 8RV C3 H17 SING N N 35 8RV C11 H19 SING N N 36 8RV C12 H20 SING N N 37 8RV C14 H21 SING N N 38 # 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 8RV SMILES ACDLabs 12.01 "N(C(C)=O)C1CCN(CC1)Cc2ccccc2" 8RV InChI InChI 1.03 "InChI=1S/C14H20N2O/c1-12(17)15-14-7-9-16(10-8-14)11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,15,17)" 8RV InChIKey InChI 1.03 PXKZVCOKJFOTQY-UHFFFAOYSA-N 8RV SMILES_CANONICAL CACTVS 3.385 "CC(=O)NC1CCN(CC1)Cc2ccccc2" 8RV SMILES CACTVS 3.385 "CC(=O)NC1CCN(CC1)Cc2ccccc2" 8RV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1CCN(CC1)Cc2ccccc2" 8RV SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1CCN(CC1)Cc2ccccc2" # 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 8RV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-benzylpiperidin-4-yl)acetamide" 8RV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[1-(phenylmethyl)piperidin-4-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8RV "Create component" 2017-03-03 RCSB 8RV "Initial release" 2017-03-15 RCSB #