data_HAT # _chem_comp.id HAT _chem_comp.name "3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 N7 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 477.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HAT _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 6IBY _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 HAT CBF C1 C 0 1 N N N 134.809 -42.650 265.488 -5.409 2.360 -1.895 CBF HAT 1 HAT CBG C2 C 0 1 N N N 134.266 -43.993 265.960 -5.517 3.754 -1.228 CBG HAT 2 HAT NBH N1 N 0 1 N N N 135.479 -44.730 266.309 -4.977 3.521 0.135 NBH HAT 3 HAT CBJ C3 C 0 1 N N N 135.244 -45.961 267.105 -4.551 4.783 0.756 CBJ HAT 4 HAT CBI C4 C 0 1 N N N 136.344 -43.730 266.969 -3.831 2.602 -0.036 CBI HAT 5 HAT CBE C5 C 0 1 N N S 136.216 -42.530 266.089 -4.077 1.811 -1.334 CBE HAT 6 HAT NBD N2 N 0 1 N N N 137.203 -42.618 265.033 -4.200 0.380 -1.041 NBD HAT 7 HAT CBB C6 C 0 1 N N N 138.324 -41.882 265.010 -3.103 -0.403 -1.033 CBB HAT 8 HAT OBC O1 O 0 1 N N N 138.580 -41.155 265.956 -2.012 0.078 -1.269 OBC HAT 9 HAT CAW C7 C 0 1 Y N N 139.233 -42.060 263.922 -3.227 -1.845 -0.738 CAW HAT 10 HAT CAX C8 C 0 1 Y N N 138.788 -42.537 262.694 -4.467 -2.412 -0.424 CAX HAT 11 HAT CAY C9 C 0 1 Y N N 139.626 -42.731 261.594 -4.539 -3.764 -0.161 CAY HAT 12 HAT NAZ N3 N 0 1 Y N N 140.971 -42.451 261.697 -3.462 -4.525 -0.200 NAZ HAT 13 HAT CBA C10 C 0 1 Y N N 141.434 -41.974 262.897 -2.273 -4.042 -0.491 CBA HAT 14 HAT CAV C11 C 0 1 Y N N 140.601 -41.784 264.007 -2.103 -2.690 -0.771 CAV HAT 15 HAT NAQ N4 N 0 1 N N N 141.035 -41.286 265.185 -0.847 -2.184 -1.083 NAQ HAT 16 HAT CAA C12 C 0 1 Y N N 142.321 -40.995 265.487 -0.093 -1.536 -0.104 CAA HAT 17 HAT CAB C13 C 0 1 Y N N 142.594 -39.779 266.143 1.117 -0.929 -0.453 CAB HAT 18 HAT CAF C14 C 0 1 Y N N 143.374 -41.894 265.310 -0.553 -1.498 1.196 CAF HAT 19 HAT CAE C15 C 0 1 Y N N 144.657 -41.530 265.715 0.199 -0.848 2.188 CAE HAT 20 HAT NAM N5 N 0 1 Y N N 145.666 -42.394 265.505 -0.230 -0.800 3.454 NAM HAT 21 HAT CAN C16 C 0 1 Y N N 146.987 -42.126 265.858 0.493 -0.186 4.364 CAN HAT 22 HAT CAO C17 C 0 1 Y N N 147.252 -40.935 266.501 1.704 0.416 4.023 CAO HAT 23 HAT NAP N6 N 0 1 Y N N 146.196 -40.046 266.729 2.145 0.382 2.784 NAP HAT 24 HAT CAD C18 C 0 1 Y N N 144.927 -40.319 266.341 1.430 -0.235 1.843 CAD HAT 25 HAT CAC C19 C 0 1 Y N N 143.886 -39.404 266.585 1.880 -0.283 0.500 CAC HAT 26 HAT CAG C20 C 0 1 Y N N 144.109 -38.121 267.203 3.161 0.356 0.120 CAG HAT 27 HAT CAH C21 C 0 1 Y N N 143.447 -37.687 268.356 4.100 -0.360 -0.614 CAH HAT 28 HAT CAI C22 C 0 1 Y N N 143.688 -36.477 268.859 5.299 0.242 -0.968 CAI HAT 29 HAT NAT N7 N 0 1 Y N N 143.184 -35.844 269.907 6.403 -0.188 -1.673 NAT HAT 30 HAT CAU C23 C 0 1 N N N 142.166 -36.327 270.802 6.558 -1.521 -2.261 CAU HAT 31 HAT CAS C24 C 0 1 Y N N 143.728 -34.642 270.016 7.331 0.814 -1.741 CAS HAT 32 HAT CAR C25 C 0 1 Y N N 144.614 -34.509 269.026 6.876 1.904 -1.100 CAR HAT 33 HAT CAJ C26 C 0 1 Y N N 144.578 -35.636 268.293 5.549 1.572 -0.579 CAJ HAT 34 HAT CAK C27 C 0 1 Y N N 145.269 -35.992 267.211 4.594 2.278 0.159 CAK HAT 35 HAT CAL C28 C 0 1 Y N N 145.030 -37.230 266.648 3.417 1.680 0.498 CAL HAT 36 HAT H1 H1 H 0 1 N N N 134.859 -42.622 264.389 -6.244 1.725 -1.599 H1 HAT 37 HAT H2 H2 H 0 1 N N N 134.169 -41.831 265.847 -5.360 2.454 -2.980 H2 HAT 38 HAT H3 H3 H 0 1 N N N 133.612 -43.870 266.836 -4.910 4.485 -1.763 H3 HAT 39 HAT H4 H4 H 0 1 N N N 133.712 -44.500 265.157 -6.557 4.078 -1.180 H4 HAT 40 HAT H6 H6 H 0 1 N N N 136.206 -46.448 267.321 -5.404 5.459 0.826 H6 HAT 41 HAT H7 H7 H 0 1 N N N 134.747 -45.697 268.050 -4.162 4.584 1.754 H7 HAT 42 HAT H8 H8 H 0 1 N N N 134.604 -46.650 266.534 -3.772 5.243 0.147 H8 HAT 43 HAT H9 H9 H 0 1 N N N 137.387 -44.078 267.012 -2.906 3.173 -0.120 H9 HAT 44 HAT H10 H10 H 0 1 N N N 135.988 -43.512 267.987 -3.771 1.921 0.812 H10 HAT 45 HAT H11 H11 H 0 1 N N N 136.313 -41.599 266.667 -3.267 1.984 -2.043 H11 HAT 46 HAT H12 H12 H 0 1 N N N 137.041 -43.260 264.283 -5.071 -0.003 -0.854 H12 HAT 47 HAT H13 H13 H 0 1 N N N 137.739 -42.770 262.585 -5.356 -1.799 -0.387 H13 HAT 48 HAT H14 H14 H 0 1 N N N 139.220 -43.100 260.664 -5.494 -4.207 0.083 H14 HAT 49 HAT H15 H15 H 0 1 N N N 142.483 -41.735 262.990 -1.419 -4.703 -0.512 H15 HAT 50 HAT H16 H16 H 0 1 N N N 140.349 -41.118 265.893 -0.494 -2.281 -1.981 H16 HAT 51 HAT H17 H17 H 0 1 N N N 141.775 -39.097 266.318 1.458 -0.966 -1.477 H17 HAT 52 HAT H18 H18 H 0 1 N N N 143.196 -42.861 264.864 -1.492 -1.967 1.450 H18 HAT 53 HAT H19 H19 H 0 1 N N N 147.777 -42.828 265.635 0.147 -0.147 5.386 H19 HAT 54 HAT H20 H20 H 0 1 N N N 148.254 -40.693 266.822 2.285 0.916 4.783 H20 HAT 55 HAT H21 H21 H 0 1 N N N 142.735 -38.338 268.842 3.898 -1.380 -0.906 H21 HAT 56 HAT H22 H22 H 0 1 N N N 141.964 -35.568 271.572 6.171 -1.516 -3.280 H22 HAT 57 HAT H23 H23 H 0 1 N N N 141.245 -36.528 270.235 7.614 -1.791 -2.276 H23 HAT 58 HAT H24 H24 H 0 1 N N N 142.511 -37.255 271.283 6.006 -2.248 -1.666 H24 HAT 59 HAT H25 H25 H 0 1 N N N 143.497 -33.903 270.769 8.287 0.741 -2.236 H25 HAT 60 HAT H26 H26 H 0 1 N N N 145.245 -33.651 268.846 7.392 2.846 -0.990 H26 HAT 61 HAT H27 H27 H 0 1 N N N 146.002 -35.325 266.782 4.787 3.298 0.457 H27 HAT 62 HAT H28 H28 H 0 1 N N N 145.569 -37.516 265.757 2.679 2.229 1.064 H28 HAT 63 # 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 HAT CAY NAZ DOUB Y N 1 HAT CAY CAX SING Y N 2 HAT NAZ CBA SING Y N 3 HAT CAX CAW DOUB Y N 4 HAT CBA CAV DOUB Y N 5 HAT CAW CAV SING Y N 6 HAT CAW CBB SING N N 7 HAT CAV NAQ SING N N 8 HAT CBB NBD SING N N 9 HAT CBB OBC DOUB N N 10 HAT NBD CBE SING N N 11 HAT NAQ CAA SING N N 12 HAT CAF CAA DOUB Y N 13 HAT CAF CAE SING Y N 14 HAT CAA CAB SING Y N 15 HAT CBF CBG SING N N 16 HAT CBF CBE SING N N 17 HAT NAM CAE DOUB Y N 18 HAT NAM CAN SING Y N 19 HAT CAE CAD SING Y N 20 HAT CAN CAO DOUB Y N 21 HAT CBG NBH SING N N 22 HAT CBE CBI SING N N 23 HAT CAB CAC DOUB Y N 24 HAT NBH CBI SING N N 25 HAT NBH CBJ SING N N 26 HAT CAD CAC SING Y N 27 HAT CAD NAP DOUB Y N 28 HAT CAO NAP SING Y N 29 HAT CAC CAG SING N N 30 HAT CAL CAG DOUB Y N 31 HAT CAL CAK SING Y N 32 HAT CAG CAH SING Y N 33 HAT CAK CAJ DOUB Y N 34 HAT CAJ CAI SING Y N 35 HAT CAJ CAR SING Y N 36 HAT CAH CAI DOUB Y N 37 HAT CAI NAT SING Y N 38 HAT CAR CAS DOUB Y N 39 HAT NAT CAS SING Y N 40 HAT NAT CAU SING N N 41 HAT CBF H1 SING N N 42 HAT CBF H2 SING N N 43 HAT CBG H3 SING N N 44 HAT CBG H4 SING N N 45 HAT CBJ H6 SING N N 46 HAT CBJ H7 SING N N 47 HAT CBJ H8 SING N N 48 HAT CBI H9 SING N N 49 HAT CBI H10 SING N N 50 HAT CBE H11 SING N N 51 HAT NBD H12 SING N N 52 HAT CAX H13 SING N N 53 HAT CAY H14 SING N N 54 HAT CBA H15 SING N N 55 HAT NAQ H16 SING N N 56 HAT CAB H17 SING N N 57 HAT CAF H18 SING N N 58 HAT CAN H19 SING N N 59 HAT CAO H20 SING N N 60 HAT CAH H21 SING N N 61 HAT CAU H22 SING N N 62 HAT CAU H23 SING N N 63 HAT CAU H24 SING N N 64 HAT CAS H25 SING N N 65 HAT CAR H26 SING N N 66 HAT CAK H27 SING N N 67 HAT CAL H28 SING N N 68 # 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 HAT InChI InChI 1.03 "InChI=1S/C28H27N7O/c1-34-11-7-20(17-34)33-28(36)22-5-8-29-16-25(22)32-21-14-23(27-24(15-21)30-9-10-31-27)19-4-3-18-6-12-35(2)26(18)13-19/h3-6,8-10,12-16,20,32H,7,11,17H2,1-2H3,(H,33,36)/t20-/m0/s1" HAT InChIKey InChI 1.03 JQYNBBAXGSXALE-FQEVSTJZSA-N HAT SMILES_CANONICAL CACTVS 3.385 "CN1CC[C@@H](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5" HAT SMILES CACTVS 3.385 "CN1CC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5" HAT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)N[C@H]6CCN(C6)C" HAT SMILES "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCN(C6)C" # 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 HAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-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 HAT "Create component" 2018-12-03 EBI HAT "Initial release" 2019-01-23 RCSB #