data_HAK # _chem_comp.id HAK _chem_comp.name "3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H20 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-03 _chem_comp.pdbx_modified_date 2019-01-18 _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 472.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HAK _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 6IC0 _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 HAK CAH C1 C 0 1 Y N N 142.544 -37.375 266.192 -3.987 0.560 -0.447 CAH HAK 1 HAK CAI C2 C 0 1 Y N N 142.749 -36.159 266.734 -5.250 0.096 -0.786 CAI HAK 2 HAK NAT N1 N 0 1 Y N N 142.191 -35.550 267.782 -6.358 0.692 -1.347 NAT HAK 3 HAK CAU C3 C 0 1 N N N 141.152 -36.107 268.651 -6.445 2.099 -1.748 CAU HAK 4 HAK CAS C4 C 0 1 Y N N 142.730 -34.342 267.888 -7.366 -0.224 -1.472 CAS HAK 5 HAK CAR C5 C 0 1 Y N N 143.634 -34.177 266.916 -6.959 -1.418 -1.011 CAR HAK 6 HAK CAJ C6 C 0 1 Y N N 143.633 -35.297 266.195 -5.579 -1.253 -0.551 CAJ HAK 7 HAK CAK C7 C 0 1 Y N N 144.352 -35.646 265.133 -4.638 -2.116 0.018 CAK HAK 8 HAK CAL C8 C 0 1 Y N N 144.170 -36.885 264.528 -3.399 -1.651 0.346 CAL HAK 9 HAK CAG C9 C 0 1 Y N N 143.249 -37.783 265.056 -3.060 -0.312 0.114 CAG HAK 10 HAK CAC C10 C 0 1 Y N N 143.043 -39.037 264.437 -1.711 0.179 0.476 CAC HAK 11 HAK CAB C11 C 0 1 Y N N 141.745 -39.345 263.991 -0.961 0.888 -0.442 CAB HAK 12 HAK CAD C12 C 0 1 Y N N 144.060 -39.984 264.211 -1.185 -0.069 1.768 CAD HAK 13 HAK NAP N2 N 0 1 Y N N 145.332 -39.717 264.598 -1.888 -0.747 2.677 NAP HAK 14 HAK CAO C13 C 0 1 Y N N 146.327 -40.660 264.363 -1.378 -0.965 3.869 CAO HAK 15 HAK CAN C14 C 0 1 Y N N 145.999 -41.845 263.719 -0.105 -0.495 4.195 CAN HAK 16 HAK NAM N3 N 0 1 Y N N 144.676 -42.090 263.320 0.608 0.174 3.317 NAM HAK 17 HAK CAE C15 C 0 1 Y N N 143.722 -41.203 263.563 0.109 0.409 2.097 CAE HAK 18 HAK CAF C16 C 0 1 Y N N 142.420 -41.503 263.147 0.849 1.120 1.140 CAF HAK 19 HAK CAA C17 C 0 1 Y N N 141.408 -40.547 263.343 0.314 1.355 -0.109 CAA HAK 20 HAK NAQ N4 N 0 1 N N N 140.095 -40.713 263.062 1.057 2.064 -1.054 NAQ HAK 21 HAK CAV C18 C 0 1 Y N N 139.610 -41.335 261.981 2.289 2.605 -0.707 CAV HAK 22 HAK CBA C19 C 0 1 Y N N 140.384 -41.527 260.836 2.419 3.967 -0.455 CBA HAK 23 HAK NAZ N5 N 0 1 Y N N 139.877 -42.145 259.711 3.583 4.481 -0.121 NAZ HAK 24 HAK CAY C20 C 0 1 Y N N 138.560 -42.534 259.708 4.671 3.744 -0.008 CAY HAK 25 HAK CAX C21 C 0 1 Y N N 137.779 -42.336 260.836 4.638 2.384 -0.239 CAX HAK 26 HAK CAW C22 C 0 1 Y N N 138.260 -41.739 262.005 3.426 1.784 -0.598 CAW HAK 27 HAK CBB C23 C 0 1 N N N 137.395 -41.557 263.118 3.341 0.331 -0.849 CBB HAK 28 HAK OBD O1 O 0 1 N N N 137.715 -40.830 264.038 2.306 -0.156 -1.260 OBD HAK 29 HAK NBC N6 N 0 1 N N N 136.219 -42.197 263.103 4.412 -0.455 -0.621 NBC HAK 30 HAK CBE C24 C 0 1 Y N N 135.356 -42.132 264.117 4.308 -1.842 -0.778 CBE HAK 31 HAK CBF C25 C 0 1 Y N N 134.815 -43.347 264.543 3.494 -2.390 -1.767 CBF HAK 32 HAK NBG N7 N 0 1 Y N N 133.881 -43.385 265.559 3.423 -3.705 -1.882 NBG HAK 33 HAK CBH C26 C 0 1 Y N N 133.508 -42.198 266.191 4.108 -4.493 -1.078 CBH HAK 34 HAK NBI N8 N 0 1 Y N N 134.026 -40.967 265.776 4.889 -4.014 -0.131 NBI HAK 35 HAK CBJ C27 C 0 1 Y N N 134.945 -40.944 264.716 5.019 -2.710 0.046 CBJ HAK 36 HAK H1 H1 H 0 1 N N N 141.825 -38.044 266.641 -3.723 1.593 -0.622 H1 HAK 37 HAK H2 H2 H 0 1 N N N 140.891 -35.374 269.428 -6.125 2.201 -2.785 H2 HAK 38 HAK H3 H3 H 0 1 N N N 140.259 -36.340 268.052 -7.475 2.442 -1.650 H3 HAK 39 HAK H4 H4 H 0 1 N N N 141.525 -37.027 269.125 -5.800 2.700 -1.107 H4 HAK 40 HAK H5 H5 H 0 1 N N N 142.479 -33.608 268.640 -8.344 -0.019 -1.882 H5 HAK 41 HAK H6 H6 H 0 1 N N N 144.247 -33.304 266.748 -7.540 -2.328 -0.983 H6 HAK 42 HAK H7 H7 H 0 1 N N N 145.085 -34.960 264.736 -4.892 -3.150 0.197 H7 HAK 43 HAK H8 H8 H 0 1 N N N 144.742 -37.149 263.651 -2.672 -2.320 0.783 H8 HAK 44 HAK H9 H9 H 0 1 N N N 140.964 -38.618 264.155 -1.362 1.082 -1.426 H9 HAK 45 HAK H10 H10 H 0 1 N N N 147.343 -40.472 264.678 -1.949 -1.513 4.603 H10 HAK 46 HAK H11 H11 H 0 1 N N N 146.765 -42.581 263.524 0.298 -0.683 5.179 H11 HAK 47 HAK H12 H12 H 0 1 N N N 142.196 -42.452 262.683 1.835 1.488 1.383 H12 HAK 48 HAK H13 H13 H 0 1 N N N 139.434 -40.341 263.714 0.713 2.179 -1.954 H13 HAK 49 HAK H14 H14 H 0 1 N N N 141.408 -41.183 260.830 1.555 4.610 -0.536 H14 HAK 50 HAK H15 H15 H 0 1 N N N 138.134 -42.993 258.828 5.604 4.213 0.269 H15 HAK 51 HAK H16 H16 H 0 1 N N N 136.749 -42.659 260.810 5.536 1.791 -0.145 H16 HAK 52 HAK H17 H17 H 0 1 N N N 135.979 -42.744 262.301 5.255 -0.060 -0.349 H17 HAK 53 HAK H18 H18 H 0 1 N N N 135.131 -44.267 264.073 2.930 -1.750 -2.429 H18 HAK 54 HAK H19 H19 H 0 1 N N N 132.809 -42.231 267.013 4.028 -5.564 -1.200 H19 HAK 55 HAK H20 H20 H 0 1 N N N 135.335 -40.001 264.363 5.665 -2.324 0.821 H20 HAK 56 # 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 HAK CAY NAZ DOUB Y N 1 HAK CAY CAX SING Y N 2 HAK NAZ CBA SING Y N 3 HAK CBA CAV DOUB Y N 4 HAK CAX CAW DOUB Y N 5 HAK CAV CAW SING Y N 6 HAK CAV NAQ SING N N 7 HAK CAW CBB SING N N 8 HAK NAQ CAA SING N N 9 HAK NBC CBB SING N N 10 HAK NBC CBE SING N N 11 HAK CBB OBD DOUB N N 12 HAK CAF CAA DOUB Y N 13 HAK CAF CAE SING Y N 14 HAK NAM CAE DOUB Y N 15 HAK NAM CAN SING Y N 16 HAK CAA CAB SING Y N 17 HAK CAE CAD SING Y N 18 HAK CAN CAO DOUB Y N 19 HAK CAB CAC DOUB Y N 20 HAK CBE CBF DOUB Y N 21 HAK CBE CBJ SING Y N 22 HAK CAD CAC SING Y N 23 HAK CAD NAP DOUB Y N 24 HAK CAO NAP SING Y N 25 HAK CAC CAG SING N N 26 HAK CAL CAG DOUB Y N 27 HAK CAL CAK SING Y N 28 HAK CBF NBG SING Y N 29 HAK CBJ NBI DOUB Y N 30 HAK CAG CAH SING Y N 31 HAK CAK CAJ DOUB Y N 32 HAK NBG CBH DOUB Y N 33 HAK NBI CBH SING Y N 34 HAK CAH CAI DOUB Y N 35 HAK CAJ CAI SING Y N 36 HAK CAJ CAR SING Y N 37 HAK CAI NAT SING Y N 38 HAK CAR CAS DOUB Y N 39 HAK NAT CAS SING Y N 40 HAK NAT CAU SING N N 41 HAK CAH H1 SING N N 42 HAK CAU H2 SING N N 43 HAK CAU H3 SING N N 44 HAK CAU H4 SING N N 45 HAK CAS H5 SING N N 46 HAK CAR H6 SING N N 47 HAK CAK H7 SING N N 48 HAK CAL H8 SING N N 49 HAK CAB H9 SING N N 50 HAK CAO H10 SING N N 51 HAK CAN H11 SING N N 52 HAK CAF H12 SING N N 53 HAK NAQ H13 SING N N 54 HAK CBA H14 SING N N 55 HAK CAY H15 SING N N 56 HAK CAX H16 SING N N 57 HAK NBC H17 SING N N 58 HAK CBF H18 SING N N 59 HAK CBH H19 SING N N 60 HAK CBJ H20 SING N N 61 # 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 HAK InChI InChI 1.03 "InChI=1S/C27H20N8O/c1-35-9-5-17-2-3-18(10-25(17)35)22-11-19(12-23-26(22)32-8-7-31-23)33-24-15-28-6-4-21(24)27(36)34-20-13-29-16-30-14-20/h2-16,33H,1H3,(H,34,36)" HAK InChIKey InChI 1.03 VODZTUQHGMHXRJ-UHFFFAOYSA-N HAK SMILES_CANONICAL CACTVS 3.385 "Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)Nc5cncnc5)cc6nccnc36" HAK SMILES CACTVS 3.385 "Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)Nc5cncnc5)cc6nccnc36" HAK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)Nc6cncnc6" HAK SMILES "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)Nc6cncnc6" # 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 HAK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HAK "Create component" 2018-12-03 EBI HAK "Initial release" 2019-01-23 RCSB #