data_2OQ # _chem_comp.id 2OQ _chem_comp.name "1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-17 _chem_comp.pdbx_modified_date 2014-02-07 _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 348.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2OQ _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 4O0X _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 2OQ C1 C1 C 0 1 N N N -18.785 -4.139 13.368 4.901 -1.793 0.346 C1 2OQ 1 2OQ C2 C2 C 0 1 Y N N -19.056 -2.690 13.702 3.401 -1.866 0.231 C2 2OQ 2 2OQ N3 N3 N 0 1 Y N N -18.374 -1.715 13.177 2.700 -2.960 0.296 N3 2OQ 3 2OQ C4 C4 C 0 1 Y N N -18.817 -0.523 13.642 1.381 -2.670 0.156 C4 2OQ 4 2OQ C5 C5 C 0 1 Y N N -18.431 0.800 13.395 0.222 -3.453 0.149 C5 2OQ 5 2OQ C6 C6 C 0 1 Y N N -19.073 1.823 14.019 -0.998 -2.867 -0.017 C6 2OQ 6 2OQ C7 C7 C 0 1 Y N N -20.121 1.572 14.914 -1.104 -1.481 -0.180 C7 2OQ 7 2OQ C8 C8 C 0 1 Y N N -20.513 0.258 15.175 0.040 -0.687 -0.175 C8 2OQ 8 2OQ C9 C9 C 0 1 Y N N -19.865 -0.800 14.541 1.281 -1.277 -0.008 C9 2OQ 9 2OQ N10 N10 N 0 1 Y N N -20.003 -2.189 14.570 2.577 -0.792 0.050 N10 2OQ 10 2OQ C11 C11 C 0 1 Y N N -20.941 -2.891 15.342 2.966 0.537 -0.059 C11 2OQ 11 2OQ N12 N12 N 0 1 Y N N -21.433 -2.350 16.456 2.051 1.486 -0.234 N12 2OQ 12 2OQ C13 C13 C 0 1 Y N N -22.326 -2.995 17.191 2.420 2.751 -0.337 C13 2OQ 13 2OQ N14 N14 N 0 1 Y N N -22.744 -4.197 16.830 3.698 3.078 -0.267 N14 2OQ 14 2OQ C15 C15 C 0 1 Y N N -22.266 -4.752 15.714 4.619 2.134 -0.092 C15 2OQ 15 2OQ N16 N16 N 0 1 Y N N -21.370 -4.093 14.982 4.251 0.861 0.017 N16 2OQ 16 2OQ N17 N17 N 0 1 N N N -22.697 -6.007 15.313 5.954 2.475 -0.019 N17 2OQ 17 2OQ C18 C18 C 0 1 N N N -20.770 2.685 15.547 -2.392 -0.878 -0.354 C18 2OQ 18 2OQ C19 C19 C 0 1 N N N -21.295 3.599 16.068 -3.447 -0.384 -0.496 C19 2OQ 19 2OQ C20 C20 C 0 1 N N N -21.953 4.757 16.702 -4.770 0.235 -0.674 C20 2OQ 20 2OQ C21 C21 C 0 1 N N N -23.461 4.530 16.649 -5.641 -0.061 0.548 C21 2OQ 21 2OQ C22 C22 C 0 1 N N N -24.177 5.747 17.234 -4.975 0.512 1.801 C22 2OQ 22 2OQ C23 C23 C 0 1 N N N -23.733 5.922 18.683 -4.812 2.025 1.645 C23 2OQ 23 2OQ C24 C24 C 0 1 N N N -22.218 6.137 18.739 -3.941 2.322 0.422 C24 2OQ 24 2OQ C25 C25 C 0 1 N N N -21.503 4.909 18.167 -4.608 1.749 -0.830 C25 2OQ 25 2OQ O26 O26 O 0 1 N N N -21.660 5.958 15.993 -5.393 -0.300 -1.844 O26 2OQ 26 2OQ H1 H1 H 0 1 N N N -17.957 -4.201 12.646 5.180 -1.667 1.392 H1 2OQ 27 2OQ H2 H2 H 0 1 N N N -18.513 -4.682 14.285 5.340 -2.714 -0.039 H2 2OQ 28 2OQ H3 H3 H 0 1 N N N -19.688 -4.589 12.930 5.269 -0.946 -0.233 H3 2OQ 29 2OQ H4 H4 H 0 1 N N N -17.623 1.008 12.709 0.293 -4.523 0.275 H4 2OQ 30 2OQ H5 H5 H 0 1 N N N -18.771 2.841 13.822 -1.889 -3.477 -0.022 H5 2OQ 31 2OQ H6 H6 H 0 1 N N N -21.318 0.062 15.868 -0.040 0.383 -0.301 H6 2OQ 32 2OQ H7 H7 H 0 1 N N N -22.715 -2.538 18.089 1.675 3.520 -0.480 H7 2OQ 33 2OQ H8 H8 H 0 1 N N N -22.238 -6.262 14.462 6.222 3.404 -0.096 H8 2OQ 34 2OQ H9 H9 H 0 1 N N N -22.479 -6.677 16.023 6.625 1.786 0.108 H9 2OQ 35 2OQ H10 H10 H 0 1 N N N -23.774 4.387 15.604 -6.621 0.398 0.416 H10 2OQ 36 2OQ H11 H11 H 0 1 N N N -23.719 3.636 17.235 -5.757 -1.139 0.659 H11 2OQ 37 2OQ H12 H12 H 0 1 N N N -23.915 6.645 16.655 -5.595 0.301 2.671 H12 2OQ 38 2OQ H13 H13 H 0 1 N N N -25.265 5.591 17.196 -3.995 0.053 1.933 H13 2OQ 39 2OQ H14 H14 H 0 1 N N N -24.242 6.795 19.118 -5.792 2.484 1.513 H14 2OQ 40 2OQ H15 H15 H 0 1 N N N -23.995 5.021 19.257 -4.337 2.434 2.537 H15 2OQ 41 2OQ H16 H16 H 0 1 N N N -21.908 6.287 19.784 -3.826 3.400 0.311 H16 2OQ 42 2OQ H17 H17 H 0 1 N N N -21.952 7.025 18.146 -2.962 1.863 0.554 H17 2OQ 43 2OQ H18 H18 H 0 1 N N N -21.779 4.012 18.740 -3.988 1.960 -1.701 H18 2OQ 44 2OQ H19 H19 H 0 1 N N N -20.413 5.053 18.213 -5.588 2.208 -0.962 H19 2OQ 45 2OQ H20 H20 H 0 1 N N N -22.092 6.690 16.417 -5.528 -1.257 -1.815 H20 2OQ 46 # 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 2OQ N3 C4 SING Y N 1 2OQ N3 C2 DOUB Y N 2 2OQ C1 C2 SING N N 3 2OQ C5 C4 DOUB Y N 4 2OQ C5 C6 SING Y N 5 2OQ C4 C9 SING Y N 6 2OQ C2 N10 SING Y N 7 2OQ C6 C7 DOUB Y N 8 2OQ C9 N10 SING Y N 9 2OQ C9 C8 DOUB Y N 10 2OQ N10 C11 SING N N 11 2OQ C7 C8 SING Y N 12 2OQ C7 C18 SING N N 13 2OQ N16 C11 DOUB Y N 14 2OQ N16 C15 SING Y N 15 2OQ N17 C15 SING N N 16 2OQ C11 N12 SING Y N 17 2OQ C18 C19 TRIP N N 18 2OQ C15 N14 DOUB Y N 19 2OQ O26 C20 SING N N 20 2OQ C19 C20 SING N N 21 2OQ N12 C13 DOUB Y N 22 2OQ C21 C20 SING N N 23 2OQ C21 C22 SING N N 24 2OQ C20 C25 SING N N 25 2OQ N14 C13 SING Y N 26 2OQ C22 C23 SING N N 27 2OQ C25 C24 SING N N 28 2OQ C23 C24 SING N N 29 2OQ C1 H1 SING N N 30 2OQ C1 H2 SING N N 31 2OQ C1 H3 SING N N 32 2OQ C5 H4 SING N N 33 2OQ C6 H5 SING N N 34 2OQ C8 H6 SING N N 35 2OQ C13 H7 SING N N 36 2OQ N17 H8 SING N N 37 2OQ N17 H9 SING N N 38 2OQ C21 H10 SING N N 39 2OQ C21 H11 SING N N 40 2OQ C22 H12 SING N N 41 2OQ C22 H13 SING N N 42 2OQ C23 H14 SING N N 43 2OQ C23 H15 SING N N 44 2OQ C24 H16 SING N N 45 2OQ C24 H17 SING N N 46 2OQ C25 H18 SING N N 47 2OQ C25 H19 SING N N 48 2OQ O26 H20 SING N N 49 # 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 2OQ SMILES ACDLabs 12.01 "n3c2ccc(C#CC1(O)CCCCC1)cc2n(c3C)c4ncnc(n4)N" 2OQ InChI InChI 1.03 "InChI=1S/C19H20N6O/c1-13-23-15-6-5-14(7-10-19(26)8-3-2-4-9-19)11-16(15)25(13)18-22-12-21-17(20)24-18/h5-6,11-12,26H,2-4,8-9H2,1H3,(H2,20,21,22,24)" 2OQ InChIKey InChI 1.03 RSIUBEYNBJJYTG-UHFFFAOYSA-N 2OQ SMILES_CANONICAL CACTVS 3.385 "Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CCCCC4" 2OQ SMILES CACTVS 3.385 "Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CCCCC4" 2OQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4)O" 2OQ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4)O" # 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 2OQ "SYSTEMATIC NAME" ACDLabs 12.01 "1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol" 2OQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[2-[3-(4-azanyl-1,3,5-triazin-2-yl)-2-methyl-benzimidazol-5-yl]ethynyl]cyclohexan-1-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 2OQ "Create component" 2013-12-17 RCSB 2OQ "Initial release" 2014-02-12 RCSB #