data_HAW # _chem_comp.id HAW _chem_comp.name "2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H23 N7 O2 S" _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 521.593 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HAW _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 6IBZ _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 HAW CAH C1 C 0 1 Y N N 92.752 51.202 268.401 -4.086 0.749 -0.502 CAH HAW 1 HAW CAI C2 C 0 1 Y N N 93.026 52.370 268.976 -5.325 0.695 -1.125 CAI HAW 2 HAW NAT N1 N 0 1 Y N N 92.515 52.952 270.057 -6.170 1.656 -1.637 NAT HAW 3 HAW CAU C3 C 0 1 N N N 91.437 52.391 270.893 -5.907 3.098 -1.630 CAU HAW 4 HAW CAS C4 C 0 1 Y N N 93.108 54.129 270.242 -7.290 1.064 -2.152 CAS HAW 5 HAW CAR C5 C 0 1 Y N N 94.005 54.271 269.284 -7.216 -0.269 -1.998 CAR HAW 6 HAW CAJ C6 C 0 1 Y N N 93.962 53.190 268.493 -5.945 -0.553 -1.329 CAJ HAW 7 HAW CAK C7 C 0 1 Y N N 94.680 52.861 267.410 -5.314 -1.727 -0.907 CAK HAW 8 HAW CAL C8 C 0 1 Y N N 94.436 51.659 266.770 -4.097 -1.663 -0.295 CAL HAW 9 HAW CAG C9 C 0 1 Y N N 93.446 50.803 267.266 -3.469 -0.428 -0.094 CAG HAW 10 HAW CAC C10 C 0 1 Y N N 93.144 49.566 266.659 -2.148 -0.375 0.572 CAC HAW 11 HAW CAB C11 C 0 1 Y N N 91.832 49.282 266.268 -1.111 0.338 0.002 CAB HAW 12 HAW CAD C12 C 0 1 Y N N 94.133 48.622 266.454 -1.941 -1.049 1.802 CAD HAW 13 HAW NAP N2 N 0 1 Y N N 95.401 48.888 266.848 -2.925 -1.740 2.379 NAP HAW 14 HAW CAO C13 C 0 1 Y N N 96.428 47.965 266.660 -2.707 -2.358 3.519 CAO HAW 15 HAW CAN C14 C 0 1 Y N N 96.109 46.757 266.059 -1.457 -2.297 4.135 CAN HAW 16 HAW NAM N3 N 0 1 Y N N 94.785 46.502 265.671 -0.472 -1.622 3.586 NAM HAW 17 HAW CAE C15 C 0 1 Y N N 93.803 47.402 265.865 -0.669 -0.987 2.425 CAE HAW 18 HAW CAF C16 C 0 1 Y N N 92.486 47.117 265.457 0.366 -0.259 1.816 CAF HAW 19 HAW CAA C17 C 0 1 Y N N 91.472 48.073 265.651 0.140 0.394 0.623 CAA HAW 20 HAW NAQ N4 N 0 1 N N N 90.153 47.890 265.355 1.175 1.115 0.025 NAQ HAW 21 HAW CAV C18 C 0 1 Y N N 89.718 47.203 264.297 1.969 1.966 0.797 CAV HAW 22 HAW CBA C19 C 0 1 Y N N 90.432 47.171 263.103 1.534 2.380 2.049 CBA HAW 23 HAW CAZ C20 C 0 1 Y N N 89.952 46.471 262.005 2.325 3.217 2.812 CAZ HAW 24 HAW CAY C21 C 0 1 Y N N 88.756 45.800 262.103 3.549 3.643 2.330 CAY HAW 25 HAW CAX C22 C 0 1 Y N N 88.046 45.837 263.289 3.985 3.234 1.083 CAX HAW 26 HAW CAW C23 C 0 1 Y N N 88.499 46.530 264.393 3.200 2.396 0.315 CAW HAW 27 HAW SBB S1 S 0 1 N N N 87.462 46.436 265.830 3.760 1.869 -1.270 SBB HAW 28 HAW OBC O1 O 0 1 N N N 86.025 46.318 265.393 2.656 2.010 -2.153 OBC HAW 29 HAW OBD O2 O 0 1 N N N 87.553 47.725 266.620 5.013 2.503 -1.484 OBD HAW 30 HAW NBE N5 N 0 1 N N N 87.919 45.121 266.773 4.070 0.245 -1.165 NBE HAW 31 HAW CBF C24 C 0 1 N N N 89.347 45.184 267.186 2.968 -0.699 -0.966 CBF HAW 32 HAW CBG C25 C 0 1 Y N N 89.719 44.236 268.188 3.464 -2.104 -1.191 CBG HAW 33 HAW CBH C26 C 0 1 Y N N 91.054 43.842 268.320 3.979 -2.851 -0.143 CBH HAW 34 HAW NBI N6 N 0 1 Y N N 91.467 42.901 269.297 4.406 -4.082 -0.378 NBI HAW 35 HAW CBJ C27 C 0 1 Y N N 90.539 42.332 270.171 4.345 -4.597 -1.590 CBJ HAW 36 HAW NBK N7 N 0 1 Y N N 89.195 42.725 270.052 3.862 -3.917 -2.610 NBK HAW 37 HAW CBL C28 C 0 1 Y N N 88.791 43.667 269.074 3.412 -2.683 -2.449 CBL HAW 38 HAW H1 H1 H 0 1 N N N 91.988 50.562 268.818 -3.601 1.700 -0.340 H1 HAW 39 HAW H2 H2 H 0 1 N N N 91.214 53.083 271.718 -5.379 3.375 -2.543 H2 HAW 40 HAW H3 H3 H 0 1 N N N 90.535 52.249 270.280 -6.852 3.639 -1.578 H3 HAW 41 HAW H4 H4 H 0 1 N N N 91.758 51.422 271.304 -5.295 3.352 -0.765 H4 HAW 42 HAW H5 H5 H 0 1 N N N 92.895 54.837 271.030 -8.113 1.589 -2.614 H5 HAW 43 HAW H6 H6 H 0 1 N N N 94.664 55.117 269.159 -7.954 -0.993 -2.309 H6 HAW 44 HAW H7 H7 H 0 1 N N N 95.443 53.529 267.040 -5.791 -2.683 -1.064 H7 HAW 45 HAW H8 H8 H 0 1 N N N 95.005 51.383 265.894 -3.610 -2.572 0.026 H8 HAW 46 HAW H9 H9 H 0 1 N N N 91.065 50.021 266.448 -1.268 0.855 -0.933 H9 HAW 47 HAW H10 H10 H 0 1 N N N 97.439 48.183 266.972 -3.506 -2.917 3.985 H10 HAW 48 HAW H11 H11 H 0 1 N N N 96.876 46.016 265.890 -1.297 -2.810 5.072 H11 HAW 49 HAW H12 H12 H 0 1 N N N 92.255 46.168 264.997 1.338 -0.207 2.285 H12 HAW 50 HAW H13 H13 H 0 1 N N N 89.473 48.294 265.966 1.342 1.025 -0.926 H13 HAW 51 HAW H14 H14 H 0 1 N N N 91.372 47.698 263.030 0.578 2.047 2.426 H14 HAW 52 HAW H15 H15 H 0 1 N N N 90.513 46.454 261.082 1.987 3.539 3.786 H15 HAW 53 HAW H16 H16 H 0 1 N N N 88.373 45.247 261.258 4.165 4.298 2.928 H16 HAW 54 HAW H17 H17 H 0 1 N N N 87.107 45.307 263.353 4.942 3.569 0.709 H17 HAW 55 HAW H18 H18 H 0 1 N N N 87.348 45.102 267.594 4.981 -0.080 -1.235 H18 HAW 56 HAW H19 H19 H 0 1 N N N 89.969 45.005 266.297 2.589 -0.606 0.052 H19 HAW 57 HAW H20 H20 H 0 1 N N N 89.547 46.193 267.577 2.169 -0.479 -1.673 H20 HAW 58 HAW H21 H21 H 0 1 N N N 91.793 44.267 267.658 4.032 -2.435 0.852 H21 HAW 59 HAW H22 H22 H 0 1 N N N 90.845 41.612 270.916 4.701 -5.604 -1.751 H22 HAW 60 HAW H23 H23 H 0 1 N N N 87.751 43.952 269.009 3.013 -2.132 -3.288 H23 HAW 61 # 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 HAW CAZ CAY DOUB Y N 1 HAW CAZ CBA SING Y N 2 HAW CAY CAX SING Y N 3 HAW CBA CAV DOUB Y N 4 HAW CAX CAW DOUB Y N 5 HAW CAV CAW SING Y N 6 HAW CAV NAQ SING N N 7 HAW CAW SBB SING N N 8 HAW NAQ CAA SING N N 9 HAW OBC SBB DOUB N N 10 HAW CAF CAA DOUB Y N 11 HAW CAF CAE SING Y N 12 HAW CAA CAB SING Y N 13 HAW NAM CAE DOUB Y N 14 HAW NAM CAN SING Y N 15 HAW SBB OBD DOUB N N 16 HAW SBB NBE SING N N 17 HAW CAE CAD SING Y N 18 HAW CAN CAO DOUB Y N 19 HAW CAB CAC DOUB Y N 20 HAW CAD CAC SING Y N 21 HAW CAD NAP DOUB Y N 22 HAW CAC CAG SING N N 23 HAW CAO NAP SING Y N 24 HAW CAL CAG DOUB Y N 25 HAW CAL CAK SING Y N 26 HAW NBE CBF SING N N 27 HAW CBF CBG SING N N 28 HAW CAG CAH SING Y N 29 HAW CAK CAJ DOUB Y N 30 HAW CBG CBH DOUB Y N 31 HAW CBG CBL SING Y N 32 HAW CBH NBI SING Y N 33 HAW CAH CAI DOUB Y N 34 HAW CAJ CAI SING Y N 35 HAW CAJ CAR SING Y N 36 HAW CAI NAT SING Y N 37 HAW CBL NBK DOUB Y N 38 HAW CAR CAS DOUB Y N 39 HAW NBI CBJ DOUB Y N 40 HAW NBK CBJ SING Y N 41 HAW NAT CAS SING Y N 42 HAW NAT CAU SING N N 43 HAW CAH H1 SING N N 44 HAW CAU H2 SING N N 45 HAW CAU H3 SING N N 46 HAW CAU H4 SING N N 47 HAW CAS H5 SING N N 48 HAW CAR H6 SING N N 49 HAW CAK H7 SING N N 50 HAW CAL H8 SING N N 51 HAW CAB H9 SING N N 52 HAW CAO H10 SING N N 53 HAW CAN H11 SING N N 54 HAW CAF H12 SING N N 55 HAW NAQ H13 SING N N 56 HAW CBA H14 SING N N 57 HAW CAZ H15 SING N N 58 HAW CAY H16 SING N N 59 HAW CAX H17 SING N N 60 HAW NBE H18 SING N N 61 HAW CBF H19 SING N N 62 HAW CBF H20 SING N N 63 HAW CBH H21 SING N N 64 HAW CBJ H22 SING N N 65 HAW CBL H23 SING N N 66 # 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 HAW InChI InChI 1.03 "InChI=1S/C28H23N7O2S/c1-35-11-8-20-6-7-21(12-26(20)35)23-13-22(14-25-28(23)32-10-9-31-25)34-24-4-2-3-5-27(24)38(36,37)33-17-19-15-29-18-30-16-19/h2-16,18,33-34H,17H2,1H3" HAW InChIKey InChI 1.03 FHKKLQIBTXYWGR-UHFFFAOYSA-N HAW SMILES_CANONICAL CACTVS 3.385 "Cn1ccc2ccc(cc12)c3cc(Nc4ccccc4[S](=O)(=O)NCc5cncnc5)cc6nccnc36" HAW SMILES CACTVS 3.385 "Cn1ccc2ccc(cc12)c3cc(Nc4ccccc4[S](=O)(=O)NCc5cncnc5)cc6nccnc36" HAW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5ccccc5S(=O)(=O)NCc6cncnc6" HAW SMILES "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5ccccc5S(=O)(=O)NCc6cncnc6" # 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 HAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HAW "Create component" 2018-12-03 EBI HAW "Initial release" 2019-01-23 RCSB #