data_K8B # _chem_comp.id K8B _chem_comp.name "4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H29 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-02 _chem_comp.pdbx_modified_date 2020-01-24 _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 271.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8B _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 6RLE _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 K8B CAB C1 C 0 1 N N N 48.191 161.195 30.593 6.368 0.392 -1.674 CAB K8B 1 K8B CAR C2 C 0 1 N N N 48.604 160.071 31.501 6.013 -0.619 -0.582 CAR K8B 2 K8B CAC C3 C 0 1 N N N 49.302 160.628 32.721 6.936 -0.415 0.621 CAC K8B 3 K8B CAQ C4 C 0 1 Y N N 49.477 159.224 30.843 4.581 -0.419 -0.158 CAQ K8B 4 K8B CAI C5 C 0 1 Y N N 49.007 157.956 30.616 3.670 -1.449 -0.294 CAI K8B 5 K8B CAG C6 C 0 1 Y N N 49.811 157.039 29.989 2.356 -1.266 0.095 CAG K8B 6 K8B CAH C7 C 0 1 Y N N 50.770 159.599 30.437 4.181 0.792 0.373 CAH K8B 7 K8B CAF C8 C 0 1 Y N N 51.571 158.661 29.809 2.867 0.976 0.763 CAF K8B 8 K8B CAP C9 C 0 1 Y N N 51.071 157.387 29.570 1.954 -0.052 0.620 CAP K8B 9 K8B CAJ C10 C 0 1 N N N 51.833 156.399 29.024 0.522 0.148 1.045 CAJ K8B 10 K8B CAK C11 C 0 1 N N N 51.517 156.174 27.574 -0.289 0.690 -0.133 CAK K8B 11 K8B CAS C12 C 0 1 N N N 52.653 155.414 26.885 -1.743 0.893 0.298 CAS K8B 12 K8B CAM C13 C 0 1 N N N 52.612 153.971 27.351 -2.526 1.551 -0.841 CAM K8B 13 K8B CAO C14 C 0 1 N N N 53.550 153.115 26.571 -3.972 1.784 -0.393 CAO K8B 14 K8B CAL C15 C 0 1 N N N 52.420 155.580 25.412 -2.369 -0.463 0.633 CAL K8B 15 K8B CAN C16 C 0 1 N N N 53.358 154.622 24.680 -3.814 -0.252 1.098 CAN K8B 16 K8B NAT N1 N 0 1 N N N 53.079 153.285 25.197 -4.536 0.508 0.069 NAT K8B 17 K8B CAE C17 C 0 1 N N N 53.489 152.257 24.359 -5.729 0.030 -0.458 CAE K8B 18 K8B CAD C18 C 0 1 N N N 54.429 152.493 23.330 -6.173 -1.163 -0.108 CAD K8B 19 K8B CAA C19 C 0 1 N N N 54.727 151.461 22.424 -7.399 -1.735 -0.772 CAA K8B 20 K8B H1 H1 H 0 1 N N N 47.497 161.862 31.126 7.403 0.247 -1.981 H1 K8B 21 K8B H2 H2 H 0 1 N N N 49.081 161.763 30.285 5.711 0.246 -2.532 H2 K8B 22 K8B H3 H3 H 0 1 N N N 47.692 160.783 29.703 6.241 1.403 -1.288 H3 K8B 23 K8B H4 H4 H 0 1 N N N 47.705 159.526 31.825 6.140 -1.631 -0.969 H4 K8B 24 K8B H5 H5 H 0 1 N N N 49.602 159.801 33.382 6.809 0.597 1.008 H5 K8B 25 K8B H6 H6 H 0 1 N N N 50.195 161.190 32.408 6.683 -1.135 1.399 H6 K8B 26 K8B H7 H7 H 0 1 N N N 48.617 161.299 33.261 7.971 -0.559 0.314 H7 K8B 27 K8B H8 H8 H 0 1 N N N 48.010 157.681 30.929 3.984 -2.398 -0.705 H8 K8B 28 K8B H9 H9 H 0 1 N N N 49.450 156.035 29.823 1.643 -2.070 -0.012 H9 K8B 29 K8B H10 H10 H 0 1 N N N 51.132 160.601 30.612 4.894 1.596 0.484 H10 K8B 30 K8B H11 H11 H 0 1 N N N 52.576 158.917 29.507 2.554 1.922 1.179 H11 K8B 31 K8B H12 H12 H 0 1 N N N 51.650 155.465 29.575 0.102 -0.805 1.368 H12 K8B 32 K8B H13 H13 H 0 1 N N N 52.893 156.678 29.116 0.484 0.860 1.870 H13 K8B 33 K8B H14 H14 H 0 1 N N N 51.381 157.147 27.079 0.131 1.643 -0.456 H14 K8B 34 K8B H15 H15 H 0 1 N N N 50.589 155.588 27.493 -0.251 -0.022 -0.958 H15 K8B 35 K8B H16 H16 H 0 1 N N N 53.617 155.865 27.164 -1.774 1.535 1.178 H16 K8B 36 K8B H17 H17 H 0 1 N N N 51.590 153.585 27.227 -2.065 2.505 -1.095 H17 K8B 37 K8B H18 H18 H 0 1 N N N 52.893 153.931 28.414 -2.515 0.898 -1.714 H18 K8B 38 K8B H19 H19 H 0 1 N N N 53.481 152.063 26.886 -3.990 2.507 0.422 H19 K8B 39 K8B H20 H20 H 0 1 N N N 54.588 153.463 26.680 -4.557 2.163 -1.230 H20 K8B 40 K8B H21 H21 H 0 1 N N N 52.636 156.616 25.113 -2.361 -1.097 -0.253 H21 K8B 41 K8B H22 H22 H 0 1 N N N 51.375 155.339 25.169 -1.797 -0.941 1.428 H22 K8B 42 K8B H23 H23 H 0 1 N N N 54.406 154.893 24.876 -4.295 -1.219 1.243 H23 K8B 43 K8B H24 H24 H 0 1 N N N 53.167 154.657 23.597 -3.819 0.305 2.035 H24 K8B 44 K8B H25 H25 H 0 1 N N N 53.085 151.265 24.495 -6.293 0.633 -1.153 H25 K8B 45 K8B H26 H26 H 0 1 N N N 54.912 153.455 23.241 -5.658 -1.729 0.654 H26 K8B 46 K8B H27 H27 H 0 1 N N N 55.472 151.815 21.696 -7.224 -1.823 -1.845 H27 K8B 47 K8B H28 H28 H 0 1 N N N 55.132 150.598 22.972 -7.612 -2.720 -0.357 H28 K8B 48 K8B H29 H29 H 0 1 N N N 53.810 151.162 21.894 -8.249 -1.075 -0.597 H29 K8B 49 # # 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 K8B CAA CAD SING N N 1 K8B CAD CAE DOUB N E 2 K8B CAE NAT SING N N 3 K8B CAN NAT SING N N 4 K8B CAN CAL SING N N 5 K8B NAT CAO SING N N 6 K8B CAL CAS SING N N 7 K8B CAO CAM SING N N 8 K8B CAS CAM SING N N 9 K8B CAS CAK SING N N 10 K8B CAK CAJ SING N N 11 K8B CAJ CAP SING N N 12 K8B CAP CAF DOUB Y N 13 K8B CAP CAG SING Y N 14 K8B CAF CAH SING Y N 15 K8B CAG CAI DOUB Y N 16 K8B CAH CAQ DOUB Y N 17 K8B CAB CAR SING N N 18 K8B CAI CAQ SING Y N 19 K8B CAQ CAR SING N N 20 K8B CAR CAC SING N N 21 K8B CAB H1 SING N N 22 K8B CAB H2 SING N N 23 K8B CAB H3 SING N N 24 K8B CAR H4 SING N N 25 K8B CAC H5 SING N N 26 K8B CAC H6 SING N N 27 K8B CAC H7 SING N N 28 K8B CAI H8 SING N N 29 K8B CAG H9 SING N N 30 K8B CAH H10 SING N N 31 K8B CAF H11 SING N N 32 K8B CAJ H12 SING N N 33 K8B CAJ H13 SING N N 34 K8B CAK H14 SING N N 35 K8B CAK H15 SING N N 36 K8B CAS H16 SING N N 37 K8B CAM H17 SING N N 38 K8B CAM H18 SING N N 39 K8B CAO H19 SING N N 40 K8B CAO H20 SING N N 41 K8B CAL H21 SING N N 42 K8B CAL H22 SING N N 43 K8B CAN H23 SING N N 44 K8B CAN H24 SING N N 45 K8B CAE H25 SING N N 46 K8B CAD H26 SING N N 47 K8B CAA H27 SING N N 48 K8B CAA H28 SING N N 49 K8B CAA H29 SING N N 50 # # 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 K8B InChI InChI 1.03 "InChI=1S/C19H29N/c1-4-13-20-14-11-18(12-15-20)6-5-17-7-9-19(10-8-17)16(2)3/h4,7-10,13,16,18H,5-6,11-12,14-15H2,1-3H3/b13-4+" K8B InChIKey InChI 1.03 ZAGXDKMVGYZZKY-YIXHJXPBSA-N K8B SMILES_CANONICAL CACTVS 3.385 "C\C=C\N1CCC(CC1)CCc2ccc(cc2)C(C)C" K8B SMILES CACTVS 3.385 "CC=CN1CCC(CC1)CCc2ccc(cc2)C(C)C" K8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C/N1CCC(CC1)CCc2ccc(cc2)C(C)C" K8B SMILES "OpenEye OEToolkits" 2.0.7 "CC=CN1CCC(CC1)CCc2ccc(cc2)C(C)C" # _pdbx_chem_comp_identifier.comp_id K8B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]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 K8B "Create component" 2019-05-02 EBI K8B "Initial release" 2020-01-29 RCSB ##