data_76P # _chem_comp.id 76P _chem_comp.name "~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-07 _chem_comp.pdbx_modified_date 2017-04-28 _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 316.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 76P _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 5T1T _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 76P N01 N1 N 0 1 Y N N 31.064 5.195 -8.386 2.293 -3.020 0.140 N01 76P 1 76P C02 C1 C 0 1 Y N N 30.210 5.509 -7.425 0.991 -3.140 0.245 C02 76P 2 76P N03 N2 N 0 1 Y N N 29.679 6.701 -7.142 0.172 -2.100 0.276 N03 76P 3 76P C04 C2 C 0 1 Y N N 30.005 7.718 -7.969 0.626 -0.858 0.204 C04 76P 4 76P C05 C3 C 0 1 Y N N 30.941 7.550 -9.047 2.022 -0.663 0.090 C05 76P 5 76P C06 C4 C 0 1 Y N N 31.460 6.235 -9.184 2.858 -1.807 0.060 C06 76P 6 76P C07 C5 C 0 1 Y N N 31.402 8.556 -9.911 2.591 0.613 0.007 C07 76P 7 76P C08 C6 C 0 1 Y N N 32.326 8.239 -10.862 3.945 0.739 -0.101 C08 76P 8 76P C09 C7 C 0 1 Y N N 32.848 6.967 -11.018 4.767 -0.383 -0.132 C09 76P 9 76P C10 C8 C 0 1 Y N N 32.422 5.979 -10.183 4.245 -1.640 -0.053 C10 76P 10 76P O11 O1 O 0 1 N N N 29.494 8.963 -7.827 -0.222 0.195 0.237 O11 76P 11 76P N12 N3 N 1 1 N N N 32.819 9.305 -11.730 4.547 2.089 -0.189 N12 76P 12 76P C13 C9 C 0 1 N N N 28.682 9.291 -6.657 -1.616 -0.098 0.353 C13 76P 13 76P C14 C10 C 0 1 N N N 29.620 9.631 -5.519 -2.316 1.041 1.096 C14 76P 14 76P C15 C11 C 0 1 N N N 28.840 10.112 -4.297 -3.809 0.728 1.220 C15 76P 15 76P C16 C12 C 0 1 N N N 27.967 11.303 -4.676 -4.417 0.579 -0.176 C16 76P 16 76P C17 C13 C 0 1 N N N 27.047 10.996 -5.865 -3.716 -0.560 -0.919 C17 76P 17 76P C18 C14 C 0 1 N N N 27.845 10.482 -7.062 -2.224 -0.246 -1.043 C18 76P 18 76P N19 N4 N 0 1 N N N 27.140 11.735 -3.448 -5.850 0.278 -0.057 N19 76P 19 76P C20 C15 C 0 1 N N N 26.730 13.145 -3.476 -6.540 1.306 0.734 C20 76P 20 76P C21 C16 C 0 1 N N N 26.042 10.863 -3.010 -6.468 0.129 -1.381 C21 76P 21 76P O22 O2 O 0 1 N N N 33.930 9.175 -12.229 3.835 3.076 -0.164 O22 76P 22 76P O23 O3 O -1 1 N N N 32.127 10.308 -11.870 5.755 2.211 -0.287 O23 76P 23 76P H1 H1 H 0 1 N N N 29.902 4.694 -6.786 0.567 -4.131 0.308 H1 76P 24 76P H2 H2 H 0 1 N N N 31.030 9.566 -9.824 1.963 1.492 0.029 H2 76P 25 76P H3 H3 H 0 1 N N N 33.579 6.762 -11.786 5.836 -0.256 -0.219 H3 76P 26 76P H4 H4 H 0 1 N N N 32.827 4.983 -10.288 4.896 -2.501 -0.077 H4 76P 27 76P H5 H5 H 0 1 N N N 28.034 8.447 -6.377 -1.747 -1.028 0.907 H5 76P 28 76P H6 H6 H 0 1 N N N 30.198 8.735 -5.248 -1.883 1.147 2.091 H6 76P 29 76P H7 H7 H 0 1 N N N 30.307 10.426 -5.844 -2.185 1.971 0.542 H7 76P 30 76P H8 H8 H 0 1 N N N 28.203 9.296 -3.926 -3.940 -0.202 1.774 H8 76P 31 76P H9 H9 H 0 1 N N N 29.546 10.413 -3.509 -4.308 1.539 1.750 H9 76P 32 76P H10 H10 H 0 1 N N N 28.625 12.139 -4.957 -4.286 1.509 -0.730 H10 76P 33 76P H11 H11 H 0 1 N N N 26.517 11.915 -6.155 -3.847 -1.490 -0.365 H11 76P 34 76P H12 H12 H 0 1 N N N 26.316 10.230 -5.565 -4.149 -0.666 -1.914 H12 76P 35 76P H13 H13 H 0 1 N N N 28.505 11.282 -7.430 -2.093 0.683 -1.597 H13 76P 36 76P H14 H14 H 0 1 N N N 27.150 10.183 -7.861 -1.725 -1.058 -1.572 H14 76P 37 76P H16 H16 H 0 1 N N N 26.147 13.376 -2.572 -6.425 2.276 0.248 H16 76P 38 76P H17 H17 H 0 1 N N N 27.623 13.786 -3.510 -7.599 1.059 0.806 H17 76P 39 76P H18 H18 H 0 1 N N N 26.112 13.329 -4.367 -6.107 1.348 1.733 H18 76P 40 76P H19 H19 H 0 1 N N N 25.552 11.304 -2.130 -5.983 -0.686 -1.918 H19 76P 41 76P H20 H20 H 0 1 N N N 25.309 10.759 -3.824 -7.529 -0.094 -1.263 H20 76P 42 76P H21 H21 H 0 1 N N N 26.443 9.872 -2.749 -6.351 1.055 -1.943 H21 76P 43 # 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 76P O22 N12 DOUB N N 1 76P O23 N12 SING N N 2 76P N12 C08 SING N N 3 76P C09 C08 DOUB Y N 4 76P C09 C10 SING Y N 5 76P C08 C07 SING Y N 6 76P C10 C06 DOUB Y N 7 76P C07 C05 DOUB Y N 8 76P C06 C05 SING Y N 9 76P C06 N01 SING Y N 10 76P C05 C04 SING Y N 11 76P N01 C02 DOUB Y N 12 76P C04 O11 SING N N 13 76P C04 N03 DOUB Y N 14 76P O11 C13 SING N N 15 76P C02 N03 SING Y N 16 76P C18 C13 SING N N 17 76P C18 C17 SING N N 18 76P C13 C14 SING N N 19 76P C17 C16 SING N N 20 76P C14 C15 SING N N 21 76P C16 C15 SING N N 22 76P C16 N19 SING N N 23 76P C20 N19 SING N N 24 76P N19 C21 SING N N 25 76P C02 H1 SING N N 26 76P C07 H2 SING N N 27 76P C09 H3 SING N N 28 76P C10 H4 SING N N 29 76P C13 H5 SING N N 30 76P C14 H6 SING N N 31 76P C14 H7 SING N N 32 76P C15 H8 SING N N 33 76P C15 H9 SING N N 34 76P C16 H10 SING N N 35 76P C17 H11 SING N N 36 76P C17 H12 SING N N 37 76P C18 H13 SING N N 38 76P C18 H14 SING N N 39 76P C20 H16 SING N N 40 76P C20 H17 SING N N 41 76P C20 H18 SING N N 42 76P C21 H19 SING N N 43 76P C21 H20 SING N N 44 76P C21 H21 SING N N 45 # 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 76P InChI InChI 1.03 "InChI=1S/C16H20N4O3/c1-19(2)11-3-6-13(7-4-11)23-16-14-9-12(20(21)22)5-8-15(14)17-10-18-16/h5,8-11,13H,3-4,6-7H2,1-2H3/t11-,13-" 76P InChIKey InChI 1.03 UCYLWJABRYZSHN-AULYBMBSSA-N 76P SMILES_CANONICAL CACTVS 3.385 "CN(C)[C@H]1CC[C@@H](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O" 76P SMILES CACTVS 3.385 "CN(C)[CH]1CC[CH](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O" 76P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C1CCC(CC1)Oc2c3cc(ccc3ncn2)[N+](=O)[O-]" 76P SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)C1CCC(CC1)Oc2c3cc(ccc3ncn2)[N+](=O)[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 76P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 76P "Create component" 2016-09-07 RCSB 76P "Initial release" 2017-05-03 RCSB #