data_2RK # _chem_comp.id 2RK _chem_comp.name "4-[(5Z)-5-(1-nitroso-2,3-dihydro-5H-inden-5-ylidene)-2-(piperidin-4-yl)-3,5-dihydro-4H-imidazol-4-ylidene]-1,4-dihydropyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-13 _chem_comp.pdbx_modified_date 2014-02-28 _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 373.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RK _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 4O7C _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 2RK C01 C01 C 0 1 N N N 114.137 -8.156 2.665 4.234 1.661 -1.052 C01 2RK 1 2RK C02 C02 C 0 1 N N N 113.065 -8.427 3.753 5.682 2.154 -1.097 C02 2RK 2 2RK N03 N03 N 0 1 N N N 112.944 -9.864 4.050 6.196 2.293 0.272 N03 2RK 3 2RK C04 C04 C 0 1 N N N 114.210 -10.452 4.529 6.199 1.002 0.971 C04 2RK 4 2RK C05 C05 C 0 1 N N N 115.327 -10.268 3.473 4.766 0.474 1.077 C05 2RK 5 2RK C06 C06 C 0 1 N N N 115.502 -8.785 3.074 4.181 0.313 -0.328 C06 2RK 6 2RK C07 C07 C 0 1 N N N 116.553 -8.652 2.031 2.750 -0.148 -0.228 C07 2RK 7 2RK N08 N08 N 0 1 N N N 117.712 -8.015 2.202 1.705 0.633 -0.247 N08 2RK 8 2RK C09 C09 C 0 1 N N N 118.434 -8.113 1.085 0.587 -0.104 -0.139 C09 2RK 9 2RK C10 C10 C 0 1 N N N 119.707 -7.540 0.996 -0.802 0.406 -0.120 C10 2RK 10 2RK C11 C11 C 0 1 N N N 120.753 -8.128 0.220 -1.852 -0.408 -0.552 C11 2RK 11 2RK C12 C12 C 0 1 N N N 122.047 -7.544 0.181 -3.132 0.063 -0.534 C12 2RK 12 2RK C13 C13 C 0 1 N N N 122.312 -6.363 0.867 -3.400 1.366 -0.084 C13 2RK 13 2RK C14 C14 C 0 1 N N N 123.438 -5.605 0.943 -4.685 2.082 0.023 C14 2RK 14 2RK C15 C15 C 0 1 N N N 123.236 -4.458 1.814 -4.408 3.462 0.569 C15 2RK 15 2RK C16 C16 C 0 1 N N N 121.770 -4.561 2.243 -2.888 3.519 0.778 C16 2RK 16 2RK C17 C17 C 0 1 N N N 121.307 -5.781 1.593 -2.349 2.176 0.346 C17 2RK 17 2RK C18 C18 C 0 1 N N N 120.026 -6.347 1.704 -1.066 1.699 0.334 C18 2RK 18 2RK N19 N19 N 0 1 N N N 124.569 -5.819 0.348 -5.850 1.609 -0.297 N19 2RK 19 2RK O20 O20 O 0 1 N N N 125.440 -4.967 0.332 -5.948 0.475 -0.730 O20 2RK 20 2RK C21 C21 C 0 1 N N N 117.702 -8.851 0.147 0.978 -1.435 -0.048 C21 2RK 21 2RK C22 C22 C 0 1 N N N 117.964 -9.217 -1.186 0.102 -2.605 0.082 C22 2RK 22 2RK C23 C23 C 0 1 N N N 118.650 -8.369 -2.042 0.517 -3.870 -0.380 C23 2RK 23 2RK C24 C24 C 0 1 N N N 118.898 -8.711 -3.324 -0.318 -4.931 -0.245 C24 2RK 24 2RK N25 N25 N 0 1 N N N 118.458 -9.895 -3.793 -1.530 -4.785 0.324 N25 2RK 25 2RK C26 C26 C 0 1 N N N 117.770 -10.738 -2.996 -1.957 -3.591 0.776 C26 2RK 26 2RK C27 C27 C 0 1 N N N 117.515 -10.419 -1.707 -1.170 -2.490 0.677 C27 2RK 27 2RK N28 N28 N 0 1 N N N 116.549 -9.168 0.776 2.355 -1.432 -0.113 N28 2RK 28 2RK H011 H011 H 0 0 N N N 114.261 -7.070 2.542 3.619 2.386 -0.518 H011 2RK 29 2RK H012 H012 H 0 0 N N N 113.806 -8.597 1.713 3.858 1.544 -2.069 H012 2RK 30 2RK H022 H022 H 0 0 N N N 113.348 -7.895 4.673 6.293 1.436 -1.643 H022 2RK 31 2RK H021 H021 H 0 0 N N N 112.093 -8.053 3.398 5.722 3.121 -1.599 H021 2RK 32 2RK H031 H031 H 0 0 N N N 112.246 -9.988 4.755 7.116 2.706 0.272 H031 2RK 33 2RK H041 H041 H 0 0 N N N 114.062 -11.526 4.716 6.808 0.289 0.415 H041 2RK 34 2RK H042 H042 H 0 0 N N N 114.510 -9.955 5.463 6.613 1.131 1.971 H042 2RK 35 2RK H051 H051 H 0 0 N N N 115.068 -10.850 2.576 4.770 -0.491 1.583 H051 2RK 36 2RK H052 H052 H 0 0 N N N 116.275 -10.639 3.890 4.160 1.180 1.646 H052 2RK 37 2RK H061 H061 H 0 0 N N N 115.847 -8.248 3.970 4.764 -0.421 -0.884 H061 2RK 38 2RK H111 H111 H 0 0 N N N 120.557 -9.028 -0.344 -1.650 -1.411 -0.899 H111 2RK 39 2RK H121 H121 H 0 0 N N N 122.832 -8.021 -0.386 -3.942 -0.568 -0.868 H121 2RK 40 2RK H152 H152 H 0 0 N N N 123.902 -4.510 2.688 -4.719 4.221 -0.148 H152 2RK 41 2RK H151 H151 H 0 0 N N N 123.418 -3.519 1.270 -4.925 3.603 1.518 H151 2RK 42 2RK H162 H162 H 0 0 N N N 121.197 -3.689 1.895 -2.456 4.311 0.165 H162 2RK 43 2RK H161 H161 H 0 0 N N N 121.686 -4.643 3.337 -2.661 3.694 1.829 H161 2RK 44 2RK H181 H181 H 0 0 N N N 119.281 -5.876 2.328 -0.255 2.327 0.672 H181 2RK 45 2RK H231 H231 H 0 0 N N N 118.994 -7.413 -1.675 1.488 -3.993 -0.838 H231 2RK 46 2RK H241 H241 H 0 0 N N N 119.445 -8.040 -3.969 -0.007 -5.904 -0.597 H241 2RK 47 2RK H261 H261 H 0 0 N N N 117.419 -11.679 -3.392 -2.936 -3.510 1.226 H261 2RK 48 2RK H271 H271 H 0 0 N N N 116.960 -11.103 -1.082 -1.519 -1.535 1.042 H271 2RK 49 2RK H1 H1 H 0 1 N N N 118.643 -10.151 -4.742 -2.108 -5.559 0.410 H1 2RK 50 2RK H2 H2 H 0 1 N N N 115.804 -9.703 0.377 2.934 -2.210 -0.076 H2 2RK 51 # 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 2RK N25 C24 SING N N 1 2RK N25 C26 SING N N 2 2RK C24 C23 DOUB N N 3 2RK C26 C27 DOUB N N 4 2RK C23 C22 SING N N 5 2RK C27 C22 SING N N 6 2RK C22 C21 DOUB N N 7 2RK C21 N28 SING N N 8 2RK C21 C09 SING N N 9 2RK C12 C11 DOUB N N 10 2RK C12 C13 SING N N 11 2RK C11 C10 SING N N 12 2RK O20 N19 DOUB N N 13 2RK N19 C14 SING N N 14 2RK N28 C07 SING N N 15 2RK C13 C14 DOUB N N 16 2RK C13 C17 SING N N 17 2RK C14 C15 SING N N 18 2RK C10 C09 DOUB N Z 19 2RK C10 C18 SING N N 20 2RK C09 N08 SING N N 21 2RK C17 C18 DOUB N N 22 2RK C17 C16 SING N N 23 2RK C15 C16 SING N N 24 2RK C07 N08 DOUB N N 25 2RK C07 C06 SING N N 26 2RK C01 C06 SING N N 27 2RK C01 C02 SING N N 28 2RK C06 C05 SING N N 29 2RK C05 C04 SING N N 30 2RK C02 N03 SING N N 31 2RK N03 C04 SING N N 32 2RK C01 H011 SING N N 33 2RK C01 H012 SING N N 34 2RK C02 H022 SING N N 35 2RK C02 H021 SING N N 36 2RK N03 H031 SING N N 37 2RK C04 H041 SING N N 38 2RK C04 H042 SING N N 39 2RK C05 H051 SING N N 40 2RK C05 H052 SING N N 41 2RK C06 H061 SING N N 42 2RK C11 H111 SING N N 43 2RK C12 H121 SING N N 44 2RK C15 H152 SING N N 45 2RK C15 H151 SING N N 46 2RK C16 H162 SING N N 47 2RK C16 H161 SING N N 48 2RK C18 H181 SING N N 49 2RK C23 H231 SING N N 50 2RK C24 H241 SING N N 51 2RK C26 H261 SING N N 52 2RK C27 H271 SING N N 53 2RK N25 H1 SING N N 54 2RK N28 H2 SING N N 55 # 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 2RK SMILES ACDLabs 12.01 "O=NC2=C1C=C/C(C=C1CC2)=C\4/N=C(N\C/4=C3\C=CNC=C3)C5CCNCC5" 2RK InChI InChI 1.03 "InChI=1S/C22H23N5O/c28-27-19-4-2-16-13-17(1-3-18(16)19)21-20(14-5-9-23-10-6-14)25-22(26-21)15-7-11-24-12-8-15/h1,3,5-6,9-10,13,15,23-24H,2,4,7-8,11-12H2,(H,25,26)/b21-17-" 2RK InChIKey InChI 1.03 GRRXVMYMOIITEW-FXBPSFAMSA-N 2RK SMILES_CANONICAL CACTVS 3.385 "O=NC1=C2C=C\C(C=C2CC1)=C3\N=C(NC3=C4C=CNC=C4)C5CCNCC5" 2RK SMILES CACTVS 3.385 "O=NC1=C2C=CC(C=C2CC1)=C3N=C(NC3=C4C=CNC=C4)C5CCNCC5" 2RK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CNCCC1C2=NC(=C3C=CC4=C(CCC4=C3)N=O)C(=C5C=CNC=C5)N2" 2RK SMILES "OpenEye OEToolkits" 1.7.6 "C1CNCCC1C2=NC(=C3C=CC4=C(CCC4=C3)N=O)C(=C5C=CNC=C5)N2" # 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 2RK "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(5Z)-5-(1-nitroso-2,3-dihydro-5H-inden-5-ylidene)-2-(piperidin-4-yl)-3,5-dihydro-4H-imidazol-4-ylidene]-1,4-dihydropyridine" 2RK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-(1-nitroso-2,3-dihydroinden-5-ylidene)-2-piperidin-4-yl-1H-imidazol-5-ylidene]-1H-pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2RK "Create component" 2014-01-13 RCSB 2RK "Initial release" 2014-03-05 RCSB #