data_ORG # _chem_comp.id ORG _chem_comp.name "4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 287.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ORG _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 3KW9 _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 ORG N1 N1 N 0 1 Y N N 45.194 16.593 59.627 -0.778 0.987 -0.185 N1 ORG 1 ORG C2 C2 C 0 1 Y N N 44.969 15.342 59.792 -0.607 -0.315 0.023 C2 ORG 2 ORG N3 N3 N 0 1 Y N N 44.394 14.947 61.067 0.613 -0.802 0.223 N3 ORG 3 ORG C4 C4 C 0 1 Y N N 44.105 15.772 62.013 1.663 0.012 0.215 C4 ORG 4 ORG N5 N5 N 0 1 Y N N 44.391 17.168 61.739 1.493 1.314 0.006 N5 ORG 5 ORG C6 C6 C 0 1 Y N N 44.898 17.583 60.640 0.273 1.801 -0.194 C6 ORG 6 ORG N7 N7 N 0 1 N N N 45.232 14.447 58.877 -1.698 -1.161 0.032 N7 ORG 7 ORG N8 N8 N 0 1 N N N 43.585 15.383 63.162 2.930 -0.494 0.423 N8 ORG 8 ORG C9 C9 C 0 1 N N N 45.160 18.965 60.430 0.090 3.204 -0.418 C9 ORG 9 ORG C10 C10 C 0 1 N N N 43.299 13.955 63.447 3.938 0.574 0.373 C10 ORG 10 ORG C11 C11 C 0 1 N N N 44.064 13.557 64.744 5.316 -0.014 0.687 C11 ORG 11 ORG N12 N12 N 0 1 N N N 43.727 14.524 65.834 5.627 -1.073 -0.284 N12 ORG 12 ORG C13 C13 C 0 1 N N N 44.040 15.950 65.509 4.618 -2.141 -0.234 C13 ORG 13 ORG C14 C14 C 0 1 N N N 43.264 16.362 64.229 3.240 -1.553 -0.547 C14 ORG 14 ORG N15 N15 N 0 1 N N N 44.902 20.048 61.253 -0.056 4.316 -0.596 N15 ORG 15 ORG C16 C16 C 0 1 N N N 46.161 14.669 57.757 -3.043 -0.625 -0.189 C16 ORG 16 ORG C17 C17 C 0 1 N N N 47.646 14.514 58.211 -3.948 -1.727 -0.742 C17 ORG 17 ORG C18 C18 C 0 1 N N N 48.631 14.737 57.017 -5.353 -1.167 -0.972 C18 ORG 18 ORG C19 C19 C 0 1 N N N 48.307 13.733 55.858 -5.922 -0.658 0.354 C19 ORG 19 ORG C20 C20 C 0 1 N N N 46.814 13.859 55.406 -5.017 0.445 0.908 C20 ORG 20 ORG C21 C21 C 0 1 N N N 45.844 13.653 56.618 -3.612 -0.116 1.137 C21 ORG 21 ORG HN7 HN7 H 0 1 N N N 45.613 13.670 59.378 -1.573 -2.111 0.184 HN7 ORG 22 ORG H10 H10 H 0 1 N N N 42.218 13.811 63.590 3.950 1.017 -0.623 H10 ORG 23 ORG H10A H10A H 0 0 N N N 43.636 13.330 62.607 3.694 1.340 1.109 H10A ORG 24 ORG H11 H11 H 0 1 N N N 43.768 12.542 65.048 6.070 0.771 0.622 H11 ORG 25 ORG H11A H11A H 0 0 N N N 45.147 13.581 64.554 5.313 -0.433 1.693 H11A ORG 26 ORG HN12 HN12 H 0 0 N N N 42.745 14.457 66.011 5.708 -0.696 -1.216 HN12 ORG 27 ORG H13 H13 H 0 1 N N N 43.737 16.594 66.347 4.863 -2.907 -0.970 H13 ORG 28 ORG H13A H13A H 0 0 N N N 45.121 16.060 65.337 4.607 -2.584 0.762 H13A ORG 29 ORG H14 H14 H 0 1 N N N 43.567 17.372 63.915 2.487 -2.338 -0.482 H14 ORG 30 ORG H14A H14A H 0 0 N N N 42.182 16.359 64.428 3.244 -1.135 -1.554 H14A ORG 31 ORG H16 H16 H 0 1 N N N 46.027 15.698 57.391 -2.994 0.198 -0.902 H16 ORG 32 ORG H17 H17 H 0 1 N N N 47.859 15.259 58.992 -3.542 -2.090 -1.687 H17 ORG 33 ORG H17A H17A H 0 0 N N N 47.792 13.499 58.608 -3.997 -2.549 -0.028 H17A ORG 34 ORG H18 H18 H 0 1 N N N 48.524 15.767 56.646 -5.303 -0.344 -1.686 H18 ORG 35 ORG H18A H18A H 0 0 N N N 49.663 14.573 57.362 -5.997 -1.952 -1.367 H18A ORG 36 ORG H19 H19 H 0 1 N N N 48.960 13.955 55.001 -6.923 -0.258 0.190 H19 ORG 37 ORG H19A H19A H 0 0 N N N 48.487 12.708 56.213 -5.971 -1.480 1.068 H19A ORG 38 ORG H20 H20 H 0 1 N N N 46.651 14.861 54.983 -4.968 1.267 0.194 H20 ORG 39 ORG H20A H20A H 0 0 N N N 46.604 13.093 54.645 -5.423 0.808 1.852 H20A ORG 40 ORG H21 H21 H 0 1 N N N 45.965 12.630 57.005 -3.661 -0.938 1.851 H21 ORG 41 ORG H21A H21A H 0 0 N N N 44.809 13.805 56.279 -2.968 0.670 1.532 H21A ORG 42 # 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 ORG N1 C2 DOUB Y N 1 ORG N1 C6 SING Y N 2 ORG C2 N3 SING Y N 3 ORG C2 N7 SING N N 4 ORG N3 C4 DOUB Y N 5 ORG C4 N5 SING Y N 6 ORG C4 N8 SING N N 7 ORG N5 C6 DOUB Y N 8 ORG C6 C9 SING N N 9 ORG N7 C16 SING N N 10 ORG N7 HN7 SING N N 11 ORG N8 C10 SING N N 12 ORG N8 C14 SING N N 13 ORG C9 N15 TRIP N N 14 ORG C10 C11 SING N N 15 ORG C10 H10 SING N N 16 ORG C10 H10A SING N N 17 ORG C11 N12 SING N N 18 ORG C11 H11 SING N N 19 ORG C11 H11A SING N N 20 ORG N12 C13 SING N N 21 ORG N12 HN12 SING N N 22 ORG C13 C14 SING N N 23 ORG C13 H13 SING N N 24 ORG C13 H13A SING N N 25 ORG C14 H14 SING N N 26 ORG C14 H14A SING N N 27 ORG C16 C17 SING N N 28 ORG C16 C21 SING N N 29 ORG C16 H16 SING N N 30 ORG C17 C18 SING N N 31 ORG C17 H17 SING N N 32 ORG C17 H17A SING N N 33 ORG C18 C19 SING N N 34 ORG C18 H18 SING N N 35 ORG C18 H18A SING N N 36 ORG C19 C20 SING N N 37 ORG C19 H19 SING N N 38 ORG C19 H19A SING N N 39 ORG C20 C21 SING N N 40 ORG C20 H20 SING N N 41 ORG C20 H20A SING N N 42 ORG C21 H21 SING N N 43 ORG C21 H21A SING N N 44 # 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 ORG SMILES_CANONICAL CACTVS 3.352 "N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3" ORG SMILES CACTVS 3.352 "N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3" ORG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CCC(CC1)Nc2nc(nc(n2)N3CCNCC3)C#N" ORG SMILES "OpenEye OEToolkits" 1.7.0 "C1CCC(CC1)Nc2nc(nc(n2)N3CCNCC3)C#N" ORG InChI InChI 1.03 "InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20)" ORG InChIKey InChI 1.03 ZBLLHXCRPWKVCY-UHFFFAOYSA-N # 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 ORG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ORG "Create component" 2009-12-22 RCSB ORG "Modify descriptor" 2011-06-04 RCSB #