data_36X # _chem_comp.id 36X _chem_comp.name "4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-27 _chem_comp.pdbx_modified_date 2014-08-01 _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 188.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36X _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 4QQ6 _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 36X N1 N1 N 0 1 N N N 9.675 0.306 2.087 0.023 2.841 0.273 N1 36X 1 36X C6 C6 C 0 1 N N N 8.986 0.933 3.079 0.006 1.529 0.111 C6 36X 2 36X C5 C5 C 0 1 N N N 7.740 0.441 3.506 -1.232 0.724 0.071 C5 36X 3 36X C4 C4 C 0 1 N N N 7.020 -0.837 3.153 -2.649 1.214 0.030 C4 36X 4 36X C3 C3 C 0 1 N N N 5.655 -0.687 3.852 -3.480 -0.010 -0.423 C3 36X 5 36X C2 C2 C 0 1 N N N 5.692 0.554 4.748 -2.585 -1.191 0.021 C2 36X 6 36X C1 C1 C 0 1 N N N 6.995 1.171 4.485 -1.188 -0.630 0.065 C1 36X 7 36X C7 C7 C 0 1 N N N 9.493 2.108 3.661 1.223 0.707 -0.056 C7 36X 8 36X C11 C11 C 0 1 N N N 8.759 2.814 4.662 1.161 -0.646 -0.056 C11 36X 9 36X N N N 0 1 N N N 7.536 2.372 5.048 -0.014 -1.344 0.099 N 36X 10 36X C C C 0 1 N N N 6.781 3.107 6.074 -0.015 -2.796 0.286 C 36X 11 36X C10 C10 C 0 1 N N N 9.528 3.942 5.205 2.539 -1.224 -0.248 C10 36X 12 36X C9 C9 C 0 1 N N N 10.633 4.140 4.172 3.511 -0.061 0.057 C9 36X 13 36X C8 C8 C 0 1 N N N 10.811 2.801 3.439 2.635 1.180 -0.240 C8 36X 14 36X H1 H1 H 0 1 N N N 10.526 0.781 1.864 0.869 3.316 0.291 H1 36X 15 36X H3 H3 H 0 1 N N N 6.896 -0.930 2.064 -2.966 1.542 1.020 H3 36X 16 36X H4 H4 H 0 1 N N N 4.863 -0.574 3.097 -4.442 -0.038 0.088 H4 36X 17 36X H5 H5 H 0 1 N N N 4.877 1.245 4.486 -2.884 -1.541 1.009 H5 36X 18 36X H6 H6 H 0 1 N N N 7.351 3.995 6.384 -0.066 -3.288 -0.685 H6 36X 19 36X H7 H7 H 0 1 N N N 5.811 3.420 5.661 0.899 -3.097 0.798 H7 36X 20 36X H9 H9 H 0 1 N N N 9.949 3.694 6.191 2.703 -2.048 0.447 H9 36X 21 36X H10 H10 H 0 1 N N N 8.901 4.842 5.290 2.665 -1.566 -1.276 H10 36X 22 36X H11 H11 H 0 1 N N N 11.571 4.424 4.672 3.821 -0.077 1.102 H11 36X 23 36X H12 H12 H 0 1 N N N 10.346 4.926 3.458 4.377 -0.094 -0.605 H12 36X 24 36X H13 H13 H 0 1 N N N 11.639 2.221 3.873 2.792 1.518 -1.264 H13 36X 25 36X H14 H14 H 0 1 N N N 10.997 2.960 2.367 2.862 1.981 0.463 H14 36X 26 36X H16 H16 H 0 1 N N N 7.564 -1.713 3.536 -2.749 2.027 -0.689 H16 36X 27 36X H17 H17 H 0 1 N N N 5.453 -1.579 4.464 -3.615 -0.009 -1.504 H17 36X 28 36X H18 H18 H 0 1 N N N 5.605 0.269 5.807 -2.646 -2.004 -0.703 H18 36X 29 36X H2 H2 H 0 1 N N N 6.616 2.455 6.945 -0.878 -3.085 0.886 H2 36X 30 # 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 36X N1 C6 DOUB N N 1 36X C6 C5 SING N N 2 36X C6 C7 SING N N 3 36X C4 C5 SING N N 4 36X C4 C3 SING N N 5 36X C8 C7 SING N N 6 36X C8 C9 SING N N 7 36X C5 C1 DOUB N N 8 36X C7 C11 DOUB N N 9 36X C3 C2 SING N N 10 36X C9 C10 SING N N 11 36X C1 C2 SING N N 12 36X C1 N SING N N 13 36X C11 N SING N N 14 36X C11 C10 SING N N 15 36X N C SING N N 16 36X N1 H1 SING N N 17 36X C4 H3 SING N N 18 36X C3 H4 SING N N 19 36X C2 H5 SING N N 20 36X C H6 SING N N 21 36X C H7 SING N N 22 36X C10 H9 SING N N 23 36X C10 H10 SING N N 24 36X C9 H11 SING N N 25 36X C9 H12 SING N N 26 36X C8 H13 SING N N 27 36X C8 H14 SING N N 28 36X C4 H16 SING N N 29 36X C3 H17 SING N N 30 36X C2 H18 SING N N 31 36X C H2 SING N N 32 # 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 36X SMILES ACDLabs 12.01 "[N@H]=C1C3=C(N(C2=C1CCC2)C)CCC3" 36X InChI InChI 1.03 "InChI=1S/C12H16N2/c1-14-10-6-2-4-8(10)12(13)9-5-3-7-11(9)14/h13H,2-7H2,1H3" 36X InChIKey InChI 1.03 YOQONBCCIYETRK-UHFFFAOYSA-N 36X SMILES_CANONICAL CACTVS 3.385 "CN1C2=C(CCC2)C(=N)C3=C1CCC3" 36X SMILES CACTVS 3.385 "CN1C2=C(CCC2)C(=N)C3=C1CCC3" 36X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C2=C(CCC2)C(=N)C3=C1CCC3" 36X SMILES "OpenEye OEToolkits" 1.7.6 "CN1C2=C(CCC2)C(=N)C3=C1CCC3" # 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 36X "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine" 36X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methyl-1,2,3,5,6,7-hexahydrodicyclopenta[2,1-b:2',1'-f]pyridin-8-imine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 36X "Create component" 2014-06-27 RCSB 36X "Modify formula" 2014-07-29 RCSB 36X "Initial release" 2014-08-06 RCSB #