data_C7N # _chem_comp.id C7N _chem_comp.name "2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 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 2017-11-06 _chem_comp.pdbx_modified_date 2018-06-15 _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 303.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7N _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 5YLT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 C7N C1 C1 C 0 1 Y N N -44.558 -0.092 -14.552 1.024 3.782 0.167 C1 C7N 1 C7N C2 C2 C 0 1 Y N N -43.415 -0.928 -14.377 0.870 2.433 0.512 C2 C7N 2 C7N C3 C3 C 0 1 N N N -43.203 -2.162 -15.165 1.638 1.880 1.623 C3 C7N 3 C7N C4 C4 C 0 1 N N N -42.699 -3.438 -14.767 2.199 0.692 1.698 C4 C7N 4 C7N C5 C5 C 0 1 Y N N -41.970 -3.820 -13.502 2.190 -0.360 0.686 C5 C7N 5 C7N C6 C6 C 0 1 Y N N -41.955 -5.181 -13.035 3.350 -1.109 0.456 C6 C7N 6 C7N C7 C7 C 0 1 Y N N -41.311 -5.662 -11.879 3.340 -2.137 -0.468 C7 C7N 7 C7N C9 C8 C 0 1 Y N N -40.603 -4.703 -11.096 2.179 -2.440 -1.172 C9 C7N 8 C7N C10 C9 C 0 1 Y N N -40.615 -3.386 -11.525 1.032 -1.701 -0.970 C10 C7N 9 C7N C11 C10 C 0 1 Y N N -41.251 -2.851 -12.709 1.033 -0.647 -0.061 C11 C7N 10 C7N C12 C11 C 0 1 N N N -41.196 -1.365 -13.143 -0.173 0.200 0.088 C12 C7N 11 C7N C13 C12 C 0 1 N N N -39.964 -0.771 -13.389 -1.343 -0.330 0.476 C13 C7N 12 C7N C14 C13 C 0 1 N N N -39.796 0.747 -13.793 -1.469 -1.809 0.780 C14 C7N 13 C7N C15 C14 C 0 1 N N N -38.563 0.929 -14.721 -2.694 -2.349 0.032 C15 C7N 14 C7N C17 C15 C 0 1 N N N -36.269 0.489 -15.214 -5.101 -2.158 -0.135 C17 C7N 15 C7N C18 C16 C 0 1 N N N -37.486 -1.083 -13.949 -3.736 -0.155 -0.108 C18 C7N 16 C7N C19 C17 C 0 1 N N N -38.612 -1.381 -12.953 -2.580 0.530 0.630 C19 C7N 17 C7N C20 C18 C 0 1 Y N N -42.438 -0.533 -13.390 -0.054 1.648 -0.201 C20 C7N 18 C7N C21 C19 C 0 1 Y N N -42.754 0.659 -12.665 -0.839 2.226 -1.194 C21 C7N 19 C7N C22 C20 C 0 1 Y N N -43.864 1.459 -12.855 -0.684 3.562 -1.505 C22 C7N 20 C7N C23 C21 C 0 1 Y N N -44.805 1.073 -13.830 0.252 4.332 -0.832 C23 C7N 21 C7N N16 N1 N 0 1 N N N -37.380 0.325 -14.190 -3.870 -1.539 0.373 N16 C7N 22 C7N O8 O1 O 0 1 N N N -41.310 -6.973 -11.459 4.470 -2.857 -0.689 O8 C7N 23 C7N H1 H1 H 0 1 N N N -45.283 -0.383 -15.297 1.747 4.393 0.687 H1 C7N 24 C7N H2 H2 H 0 1 N N N -43.472 -2.086 -16.208 1.760 2.521 2.484 H2 C7N 25 C7N H3 H3 H 0 1 N N N -42.863 -4.242 -15.470 2.727 0.470 2.614 H3 C7N 26 C7N H4 H4 H 0 1 N N N -42.491 -5.905 -13.630 4.255 -0.882 1.001 H4 C7N 27 C7N H5 H5 H 0 1 N N N -40.076 -4.994 -10.199 2.176 -3.256 -1.879 H5 C7N 28 C7N H6 H6 H 0 1 N N N -40.089 -2.677 -10.904 0.132 -1.941 -1.517 H6 C7N 29 C7N H7 H7 H 0 1 N N N -39.657 1.350 -12.884 -0.574 -2.331 0.444 H7 C7N 30 C7N H8 H8 H 0 1 N N N -40.700 1.083 -14.322 -1.599 -1.954 1.852 H8 C7N 31 C7N H9 H9 H 0 1 N N N -38.379 2.005 -14.855 -2.516 -2.298 -1.042 H9 C7N 32 C7N H10 H10 H 0 1 N N N -38.785 0.471 -15.696 -2.869 -3.385 0.323 H10 C7N 33 C7N H11 H11 H 0 1 N N N -35.345 0.032 -14.830 -5.219 -3.148 0.306 H11 C7N 34 C7N H12 H12 H 0 1 N N N -36.560 -0.005 -16.153 -5.957 -1.538 0.131 H12 C7N 35 C7N H13 H13 H 0 1 N N N -36.098 1.559 -15.401 -5.042 -2.248 -1.220 H13 C7N 36 C7N H14 H14 H 0 1 N N N -37.699 -1.596 -14.898 -4.661 0.389 0.082 H14 C7N 37 C7N H15 H15 H 0 1 N N N -36.534 -1.451 -13.538 -3.531 -0.161 -1.178 H15 C7N 38 C7N H16 H16 H 0 1 N N N -38.728 -2.472 -12.868 -2.827 0.632 1.687 H16 C7N 39 C7N H17 H17 H 0 1 N N N -38.336 -0.964 -11.973 -2.399 1.514 0.198 H17 C7N 40 C7N H18 H18 H 0 1 N N N -42.059 0.962 -11.896 -1.569 1.630 -1.722 H18 C7N 41 C7N H19 H19 H 0 1 N N N -44.007 2.357 -12.272 -1.294 4.010 -2.276 H19 C7N 42 C7N H20 H20 H 0 1 N N N -45.691 1.663 -14.012 0.376 5.373 -1.094 H20 C7N 43 C7N H22 H22 H 0 1 N N N -40.809 -7.048 -10.655 4.561 -3.633 -0.119 H22 C7N 44 # 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 C7N C17 N16 SING N N 1 C7N C3 C4 DOUB N N 2 C7N C3 C2 SING N N 3 C7N C4 C5 SING N N 4 C7N C15 N16 SING N N 5 C7N C15 C14 SING N N 6 C7N C1 C2 SING Y N 7 C7N C1 C23 DOUB Y N 8 C7N C2 C20 DOUB Y N 9 C7N N16 C18 SING N N 10 C7N C18 C19 SING N N 11 C7N C23 C22 SING Y N 12 C7N C14 C13 SING N N 13 C7N C5 C6 SING Y N 14 C7N C5 C11 DOUB Y N 15 C7N C20 C12 SING N N 16 C7N C20 C21 SING Y N 17 C7N C13 C12 DOUB N N 18 C7N C13 C19 SING N N 19 C7N C12 C11 SING N N 20 C7N C6 C7 DOUB Y N 21 C7N C22 C21 DOUB Y N 22 C7N C11 C10 SING Y N 23 C7N C7 O8 SING N N 24 C7N C7 C9 SING Y N 25 C7N C10 C9 DOUB Y N 26 C7N C1 H1 SING N N 27 C7N C3 H2 SING N N 28 C7N C4 H3 SING N N 29 C7N C6 H4 SING N N 30 C7N C9 H5 SING N N 31 C7N C10 H6 SING N N 32 C7N C14 H7 SING N N 33 C7N C14 H8 SING N N 34 C7N C15 H9 SING N N 35 C7N C15 H10 SING N N 36 C7N C17 H11 SING N N 37 C7N C17 H12 SING N N 38 C7N C17 H13 SING N N 39 C7N C18 H14 SING N N 40 C7N C18 H15 SING N N 41 C7N C19 H16 SING N N 42 C7N C19 H17 SING N N 43 C7N C21 H18 SING N N 44 C7N C22 H19 SING N N 45 C7N C23 H20 SING N N 46 C7N O8 H22 SING N N 47 # 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 C7N InChI InChI 1.03 "InChI=1S/C21H21NO/c1-22-12-10-16(11-13-22)21-19-5-3-2-4-15(19)6-7-17-14-18(23)8-9-20(17)21/h2-9,14,23H,10-13H2,1H3" C7N InChIKey InChI 1.03 SJMZFTTXPYYBAG-UHFFFAOYSA-N C7N SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)=C2c3ccccc3C=Cc4cc(O)ccc24" C7N SMILES CACTVS 3.385 "CN1CCC(CC1)=C2c3ccccc3C=Cc4cc(O)ccc24" C7N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCC(=C2c3ccccc3C=Cc4c2ccc(c4)O)CC1" C7N SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCC(=C2c3ccccc3C=Cc4c2ccc(c4)O)CC1" # 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 C7N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C7N "Create component" 2017-11-06 PDBJ C7N "Initial release" 2018-06-20 RCSB #