data_AXN # _chem_comp.id AXN _chem_comp.name "~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-30 _chem_comp.pdbx_modified_date 2018-06-22 _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 470.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AXN _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 5OV8 _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 AXN CAA C1 C 0 1 N N N 22.034 5.177 16.485 5.531 2.777 0.637 CAA AXN 1 AXN CAB C2 C 0 1 N N N 23.452 5.232 18.527 6.781 2.040 2.671 CAB AXN 2 AXN CAC C3 C 0 1 N N N 18.994 -2.403 17.014 -1.548 2.862 -2.240 CAC AXN 3 AXN CAD C4 C 0 1 N N N 16.253 0.656 13.079 -4.267 0.808 2.381 CAD AXN 4 AXN CAI C5 C 0 1 Y N N 23.866 2.399 14.678 3.928 -0.901 0.584 CAI AXN 5 AXN CAJ C6 C 0 1 Y N N 23.808 1.564 16.939 2.829 1.212 0.337 CAJ AXN 6 AXN CAK C7 C 0 1 Y N N 23.673 1.110 14.194 3.160 -1.421 -0.442 CAK AXN 7 AXN CAL C8 C 0 1 Y N N 23.613 0.276 16.455 2.057 0.691 -0.684 CAL AXN 8 AXN CAM C9 C 0 1 Y N N 20.289 -1.567 14.688 -1.195 0.212 -1.372 CAM AXN 9 AXN CAN C10 C 0 1 Y N N 18.921 -0.063 12.754 -2.509 -0.783 0.870 CAN AXN 10 AXN CAO C11 C 0 1 N N N 22.023 0.293 9.449 -1.216 -4.406 2.424 CAO AXN 11 AXN CAP C12 C 0 1 N N N 21.233 1.551 9.757 -2.429 -4.851 1.581 CAP AXN 12 AXN CAQ C13 C 0 1 N N N 21.225 -0.740 10.235 -0.887 -2.980 1.931 CAQ AXN 13 AXN CAR C14 C 0 1 N N N 21.186 1.444 11.268 -2.731 -3.657 0.650 CAR AXN 14 AXN CAS C15 C 0 1 N N N 24.150 3.909 16.538 4.594 0.978 2.096 CAS AXN 15 AXN CAU C16 C 0 1 Y N N 23.942 2.624 16.049 3.761 0.414 0.975 CAU AXN 16 AXN CAV C17 C 0 1 Y N N 20.931 -1.153 13.530 -0.990 -1.097 -0.974 CAV AXN 17 AXN CAW C18 C 0 1 Y N N 23.545 0.051 15.089 2.224 -0.624 -1.076 CAW AXN 18 AXN CAX C19 C 0 1 Y N N 20.249 -0.411 12.572 -1.651 -1.597 0.152 CAX AXN 19 AXN CAY C20 C 0 1 N N N 17.010 -1.277 16.161 -3.085 3.156 -0.372 CAY AXN 20 AXN CAZ C21 C 0 1 N N N 16.337 -0.527 15.202 -3.799 2.619 0.821 CAZ AXN 21 AXN CBA C22 C 0 1 Y N N 18.942 -1.218 14.872 -2.057 1.033 -0.653 CBA AXN 22 AXN CBB C23 C 0 1 Y N N 18.265 -0.468 13.911 -2.721 0.533 0.469 CBB AXN 23 AXN CBC C24 C 0 1 N N N 22.961 4.358 17.373 5.879 1.580 1.524 CBC AXN 24 AXN NAT N1 N 0 1 N N N 22.209 -1.441 13.244 -0.122 -1.922 -1.699 NAT AXN 25 AXN NBD N2 N 0 1 N N N 20.852 0.006 11.465 -1.444 -2.922 0.554 NBD AXN 26 AXN NBE N3 N 0 1 N N N 18.298 -1.605 15.981 -2.251 2.351 -1.061 NBE AXN 27 AXN NBF N4 N 0 1 N N N 16.975 -0.141 14.088 -3.587 1.343 1.199 NBF AXN 28 AXN OAE O1 O 0 1 N N N 16.440 -1.645 17.188 -3.264 4.304 -0.729 OAE AXN 29 AXN OAF O2 O 0 1 N N N 15.158 -0.218 15.357 -4.565 3.325 1.446 OAF AXN 30 AXN OAG O3 O 0 1 N N N 24.585 -2.104 13.864 0.824 -0.179 -3.168 OAG AXN 31 AXN OAH O4 O 0 1 N N N 22.871 -2.500 15.604 1.976 -2.383 -2.915 OAH AXN 32 AXN SBG S1 S 0 1 N N N 23.296 -1.566 14.470 1.246 -1.286 -2.383 SBG AXN 33 AXN H1 H1 H 0 1 N N N 21.166 5.512 17.071 4.889 2.448 -0.180 H1 AXN 34 AXN H2 H2 H 0 1 N N N 22.576 6.053 16.099 5.010 3.529 1.229 H2 AXN 35 AXN H3 H3 H 0 1 N N N 21.691 4.558 15.643 6.447 3.205 0.229 H3 AXN 36 AXN H4 H4 H 0 1 N N N 24.122 4.645 19.172 6.260 2.793 3.263 H4 AXN 37 AXN H5 H5 H 0 1 N N N 23.996 6.099 18.124 7.029 1.188 3.303 H5 AXN 38 AXN H6 H6 H 0 1 N N N 22.590 5.581 19.115 7.697 2.469 2.263 H6 AXN 39 AXN H7 H7 H 0 1 N N N 18.301 -2.619 17.840 -2.156 2.690 -3.128 H7 AXN 40 AXN H8 H8 H 0 1 N N N 19.344 -3.348 16.573 -1.372 3.932 -2.122 H8 AXN 41 AXN H9 H9 H 0 1 N N N 19.855 -1.836 17.397 -0.594 2.347 -2.346 H9 AXN 42 AXN H10 H10 H 0 1 N N N 15.216 0.815 13.410 -3.652 0.981 3.264 H10 AXN 43 AXN H11 H11 H 0 1 N N N 16.751 1.629 12.955 -5.228 1.307 2.504 H11 AXN 44 AXN H12 H12 H 0 1 N N N 16.254 0.119 12.119 -4.428 -0.263 2.254 H12 AXN 45 AXN H13 H13 H 0 1 N N N 23.957 3.226 13.989 4.656 -1.525 1.082 H13 AXN 46 AXN H14 H14 H 0 1 N N N 23.855 1.741 18.003 2.698 2.239 0.643 H14 AXN 47 AXN H15 H15 H 0 1 N N N 23.623 0.931 13.130 3.290 -2.448 -0.748 H15 AXN 48 AXN H16 H16 H 0 1 N N N 23.514 -0.550 17.144 1.322 1.311 -1.176 H16 AXN 49 AXN H17 H17 H 0 1 N N N 20.815 -2.146 15.433 -0.681 0.598 -2.240 H17 AXN 50 AXN H18 H18 H 0 1 N N N 18.401 0.516 12.006 -3.016 -1.169 1.742 H18 AXN 51 AXN H19 H19 H 0 1 N N N 22.026 0.069 8.372 -1.476 -4.390 3.482 H19 AXN 52 AXN H20 H20 H 0 1 N N N 23.059 0.366 9.811 -0.370 -5.071 2.250 H20 AXN 53 AXN H21 H21 H 0 1 N N N 21.758 2.459 9.425 -2.179 -5.735 0.994 H21 AXN 54 AXN H22 H22 H 0 1 N N N 20.228 1.525 9.311 -3.284 -5.054 2.226 H22 AXN 55 AXN H23 H23 H 0 1 N N N 20.332 -1.059 9.678 -1.369 -2.237 2.567 H23 AXN 56 AXN H24 H24 H 0 1 N N N 21.841 -1.619 10.475 0.191 -2.824 1.911 H24 AXN 57 AXN H25 H25 H 0 1 N N N 22.159 1.694 11.717 -3.041 -4.011 -0.333 H25 AXN 58 AXN H26 H26 H 0 1 N N N 20.408 2.097 11.691 -3.501 -3.020 1.086 H26 AXN 59 AXN H27 H27 H 0 1 N N N 25.055 3.917 17.163 4.029 1.753 2.614 H27 AXN 60 AXN H28 H28 H 0 1 N N N 24.282 4.601 15.693 4.846 0.183 2.797 H28 AXN 61 AXN H29 H29 H 0 1 N N N 22.426 3.482 17.768 6.400 0.828 0.932 H29 AXN 62 AXN H30 H30 H 0 1 N N N 22.210 -2.317 12.762 -0.321 -2.866 -1.800 H30 AXN 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 AXN CAO CAP SING N N 1 AXN CAO CAQ SING N N 2 AXN CAP CAR SING N N 3 AXN CAQ NBD SING N N 4 AXN CAR NBD SING N N 5 AXN NBD CAX SING N N 6 AXN CAX CAN DOUB Y N 7 AXN CAX CAV SING Y N 8 AXN CAN CBB SING Y N 9 AXN CAD NBF SING N N 10 AXN NAT CAV SING N N 11 AXN NAT SBG SING N N 12 AXN CAV CAM DOUB Y N 13 AXN OAG SBG DOUB N N 14 AXN CBB NBF SING N N 15 AXN CBB CBA DOUB Y N 16 AXN NBF CAZ SING N N 17 AXN CAK CAI DOUB Y N 18 AXN CAK CAW SING Y N 19 AXN SBG CAW SING N N 20 AXN SBG OAH DOUB N N 21 AXN CAI CAU SING Y N 22 AXN CAM CBA SING Y N 23 AXN CBA NBE SING N N 24 AXN CAW CAL DOUB Y N 25 AXN CAZ OAF DOUB N N 26 AXN CAZ CAY SING N N 27 AXN NBE CAY SING N N 28 AXN NBE CAC SING N N 29 AXN CAU CAS SING N N 30 AXN CAU CAJ DOUB Y N 31 AXN CAY OAE DOUB N N 32 AXN CAL CAJ SING Y N 33 AXN CAA CBC SING N N 34 AXN CAS CBC SING N N 35 AXN CBC CAB SING N N 36 AXN CAA H1 SING N N 37 AXN CAA H2 SING N N 38 AXN CAA H3 SING N N 39 AXN CAB H4 SING N N 40 AXN CAB H5 SING N N 41 AXN CAB H6 SING N N 42 AXN CAC H7 SING N N 43 AXN CAC H8 SING N N 44 AXN CAC H9 SING N N 45 AXN CAD H10 SING N N 46 AXN CAD H11 SING N N 47 AXN CAD H12 SING N N 48 AXN CAI H13 SING N N 49 AXN CAJ H14 SING N N 50 AXN CAK H15 SING N N 51 AXN CAL H16 SING N N 52 AXN CAM H17 SING N N 53 AXN CAN H18 SING N N 54 AXN CAO H19 SING N N 55 AXN CAO H20 SING N N 56 AXN CAP H21 SING N N 57 AXN CAP H22 SING N N 58 AXN CAQ H23 SING N N 59 AXN CAQ H24 SING N N 60 AXN CAR H25 SING N N 61 AXN CAR H26 SING N N 62 AXN CAS H27 SING N N 63 AXN CAS H28 SING N N 64 AXN CBC H29 SING N N 65 AXN NAT H30 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 AXN InChI InChI 1.03 "InChI=1S/C24H30N4O4S/c1-16(2)13-17-7-9-18(10-8-17)33(31,32)25-19-14-21-22(15-20(19)28-11-5-6-12-28)27(4)24(30)23(29)26(21)3/h7-10,14-16,25H,5-6,11-13H2,1-4H3" AXN InChIKey InChI 1.03 SSZHAOLXDMZGQV-UHFFFAOYSA-N AXN SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCCC4" AXN SMILES CACTVS 3.385 "CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCCC4" AXN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2N4CCCC4)N(C(=O)C(=O)N3C)C" AXN SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2N4CCCC4)N(C(=O)C(=O)N3C)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 AXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)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 AXN "Create component" 2017-08-30 EBI AXN "Initial release" 2018-06-27 RCSB #