data_B4E # _chem_comp.id B4E _chem_comp.name "cyclical inhibitor OD36" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-12 _chem_comp.pdbx_modified_date 2017-09-22 _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 330.769 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4E _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 5OY6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B4E C02 C1 C 0 1 Y N N 4.370 37.154 -27.862 3.563 -0.279 0.039 C02 B4E 1 B4E C03 C2 C 0 1 Y N N 4.949 37.868 -26.818 3.255 1.068 -0.035 C03 B4E 2 B4E C04 C3 C 0 1 Y N N 4.280 37.943 -25.591 1.933 1.478 -0.124 C04 B4E 3 B4E C05 C4 C 0 1 Y N N 3.054 37.315 -25.422 0.915 0.540 -0.130 C05 B4E 4 B4E C06 C5 C 0 1 Y N N 2.494 36.601 -26.480 1.221 -0.817 -0.059 C06 B4E 5 B4E C07 C6 C 0 1 Y N N 3.152 36.526 -27.689 2.555 -1.223 0.022 C07 B4E 6 B4E C08 C7 C 0 1 Y N N 1.276 35.961 -26.355 0.145 -1.835 -0.060 C08 B4E 7 B4E C09 C8 C 0 1 Y N N 0.864 34.776 -26.967 0.325 -3.224 -0.069 C09 B4E 8 B4E C12 C9 C 0 1 Y N N -2.005 35.747 -25.055 -3.204 -2.901 0.139 C12 B4E 9 B4E C13 C10 C 0 1 Y N N -2.143 36.874 -24.242 -3.936 -1.763 0.144 C13 B4E 10 B4E C14 C11 C 0 1 Y N N -1.061 37.765 -24.107 -3.280 -0.527 -0.014 C14 B4E 11 B4E C16 C12 C 0 1 Y N N 0.190 36.418 -25.571 -1.235 -1.598 -0.064 C16 B4E 12 B4E C18 C13 C 0 1 N N N -0.078 39.875 -23.265 -3.274 1.842 -0.526 C18 B4E 13 B4E C19 C14 C 0 1 N N N 1.163 39.292 -22.611 -2.390 2.364 0.605 C19 B4E 14 B4E C21 C15 C 0 1 N N N 3.506 39.643 -22.785 -0.458 3.776 0.506 C21 B4E 15 B4E C22 C16 C 0 1 N N N 4.100 39.824 -24.162 0.323 3.148 -0.651 C22 B4E 16 B4E N10 N1 N 0 1 Y N N -0.399 34.535 -26.565 -0.849 -3.803 -0.037 N10 B4E 17 B4E N11 N2 N 0 1 Y N N -0.803 35.556 -25.707 -1.845 -2.822 0.012 N11 B4E 18 B4E N15 N3 N 0 1 Y N N 0.082 37.535 -24.771 -1.967 -0.477 -0.116 N15 B4E 19 B4E N17 N4 N 0 1 N N N -1.156 38.928 -23.288 -4.033 0.659 -0.048 N17 B4E 20 B4E O20 O1 O 0 1 N N N 2.210 40.239 -22.765 -1.860 3.645 0.250 O20 B4E 21 B4E O23 O2 O 0 1 N N N 4.834 38.660 -24.506 1.637 2.803 -0.209 O23 B4E 22 B4E CL1 CL1 CL 0 0 N N N 5.127 37.002 -29.423 5.221 -0.784 0.146 CL1 B4E 23 B4E H1 H1 H 0 1 N N N 5.902 38.358 -26.952 4.047 1.803 -0.023 H1 B4E 24 B4E H2 H2 H 0 1 N N N 2.537 37.379 -24.476 -0.115 0.860 -0.189 H2 B4E 25 B4E H3 H3 H 0 1 N N N 2.712 35.973 -28.506 2.798 -2.274 0.071 H3 B4E 26 B4E H4 H4 H 0 1 N N N 1.449 34.165 -27.638 1.277 -3.734 -0.098 H4 B4E 27 B4E H5 H5 H 0 1 N N N -2.817 35.044 -25.171 -3.689 -3.862 0.234 H5 B4E 28 B4E H6 H6 H 0 1 N N N -3.071 37.060 -23.722 -5.008 -1.802 0.268 H6 B4E 29 B4E H7 H7 H 0 1 N N N 0.165 40.165 -24.298 -3.971 2.622 -0.832 H7 B4E 30 B4E H8 H8 H 0 1 N N N -0.395 40.764 -22.700 -2.650 1.557 -1.373 H8 B4E 31 B4E H9 H9 H 0 1 N N N 0.975 39.110 -21.543 -2.982 2.456 1.516 H9 B4E 32 B4E H10 H10 H 0 1 N N N 1.437 38.346 -23.101 -1.569 1.667 0.775 H10 B4E 33 B4E H11 H11 H 0 1 N N N 3.424 38.570 -22.555 -0.208 3.263 1.435 H11 B4E 34 B4E H12 H12 H 0 1 N N N 4.149 40.130 -22.037 -0.199 4.831 0.592 H12 B4E 35 B4E H13 H13 H 0 1 N N N 4.770 40.696 -24.163 -0.193 2.250 -0.992 H13 B4E 36 B4E H14 H14 H 0 1 N N N 3.294 39.981 -24.894 0.391 3.861 -1.472 H14 B4E 37 B4E H15 H15 H 0 1 N N N -1.972 39.425 -23.585 -4.965 0.701 0.217 H15 B4E 38 # 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 B4E CL1 C02 SING N N 1 B4E C02 C07 DOUB Y N 2 B4E C02 C03 SING Y N 3 B4E C07 C06 SING Y N 4 B4E C09 N10 DOUB Y N 5 B4E C09 C08 SING Y N 6 B4E C03 C04 DOUB Y N 7 B4E N10 N11 SING Y N 8 B4E C06 C08 SING N N 9 B4E C06 C05 DOUB Y N 10 B4E C08 C16 DOUB Y N 11 B4E N11 C16 SING Y N 12 B4E N11 C12 SING Y N 13 B4E C04 C05 SING Y N 14 B4E C04 O23 SING N N 15 B4E C16 N15 SING Y N 16 B4E C12 C13 DOUB Y N 17 B4E N15 C14 DOUB Y N 18 B4E O23 C22 SING N N 19 B4E C13 C14 SING Y N 20 B4E C22 C21 SING N N 21 B4E C14 N17 SING N N 22 B4E N17 C18 SING N N 23 B4E C18 C19 SING N N 24 B4E C21 O20 SING N N 25 B4E O20 C19 SING N N 26 B4E C03 H1 SING N N 27 B4E C05 H2 SING N N 28 B4E C07 H3 SING N N 29 B4E C09 H4 SING N N 30 B4E C12 H5 SING N N 31 B4E C13 H6 SING N N 32 B4E C18 H7 SING N N 33 B4E C18 H8 SING N N 34 B4E C19 H9 SING N N 35 B4E C19 H10 SING N N 36 B4E C21 H11 SING N N 37 B4E C21 H12 SING N N 38 B4E C22 H13 SING N N 39 B4E C22 H14 SING N N 40 B4E N17 H15 SING N N 41 # 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 B4E InChI InChI 1.03 "InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20)" B4E InChIKey InChI 1.03 KTSDBMVHAKWDRK-UHFFFAOYSA-N B4E SMILES_CANONICAL CACTVS 3.385 "Clc1cc2OCCOCCNc3ccn4ncc(c(c1)c2)c4n3" B4E SMILES CACTVS 3.385 "Clc1cc2OCCOCCNc3ccn4ncc(c(c1)c2)c4n3" B4E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cn2c3c(cn2)-c4cc(cc(c4)Cl)OCCOCCNc1n3" B4E SMILES "OpenEye OEToolkits" 2.0.6 "c1cn2c3c(cn2)-c4cc(cc(c4)Cl)OCCOCCNc1n3" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B4E "Create component" 2017-09-12 EBI B4E "Initial release" 2017-09-27 RCSB #