data_H9Z # _chem_comp.id H9Z _chem_comp.name "3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H29 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 491.587 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H9Z _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 6IBX _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 H9Z CBJ C1 C 0 1 N N N 84.429 46.621 266.937 -5.132 -1.920 2.601 CBJ H9Z 1 H9Z CBI C2 C 0 1 N N N 83.495 45.705 266.157 -6.254 -1.985 1.561 CBI H9Z 2 H9Z CBH C3 C 0 1 N N N 83.276 44.437 266.919 -5.870 -2.984 0.467 CBH H9Z 3 H9Z NBG N1 N 0 1 N N N 84.544 43.762 267.212 -4.615 -2.560 -0.167 NBG H9Z 4 H9Z CBK C4 C 0 1 N N N 84.339 42.618 268.106 -4.287 -3.417 -1.313 CBK H9Z 5 H9Z CBF C5 C 0 1 N N N 85.515 44.604 267.892 -3.513 -2.535 0.804 CBF H9Z 6 H9Z CBE C6 C 0 1 N N S 85.732 45.940 267.264 -3.826 -1.523 1.908 CBE H9Z 7 H9Z NBD N2 N 0 1 N N N 86.584 45.830 266.062 -3.970 -0.188 1.322 NBD H9Z 8 H9Z CBB C7 C 0 1 N N N 87.554 46.751 265.903 -2.880 0.578 1.114 CBB H9Z 9 H9Z OBC O1 O 0 1 N N N 87.795 47.540 266.810 -1.778 0.161 1.413 OBC H9Z 10 H9Z CAW C8 C 0 1 Y N N 88.413 46.648 264.789 -3.025 1.924 0.523 CAW H9Z 11 H9Z CAX C9 C 0 1 Y N N 87.982 46.026 263.621 -4.278 2.408 0.133 CAX H9Z 12 H9Z CAY C10 C 0 1 Y N N 88.810 45.862 262.520 -4.370 3.674 -0.410 CAY H9Z 13 H9Z NAZ N3 N 0 1 Y N N 90.122 46.320 262.572 -3.298 4.428 -0.565 NAZ H9Z 14 H9Z CBA C11 C 0 1 Y N N 90.569 46.952 263.730 -2.097 4.020 -0.215 CBA H9Z 15 H9Z CAV C12 C 0 1 Y N N 89.735 47.124 264.832 -1.908 2.758 0.341 CAV H9Z 16 H9Z NAQ N4 N 0 1 N N N 90.124 47.763 265.956 -0.639 2.333 0.714 NAQ H9Z 17 H9Z CAA C13 C 0 1 Y N N 91.425 47.969 266.257 0.092 1.493 -0.127 CAA H9Z 18 H9Z CAB C14 C 0 1 Y N N 91.757 49.181 266.857 1.316 0.977 0.306 CAB H9Z 19 H9Z CAF C15 C 0 1 Y N N 92.429 46.993 266.098 -0.406 1.178 -1.374 CAF H9Z 20 H9Z CAE C16 C 0 1 Y N N 93.725 47.272 266.511 0.322 0.334 -2.227 CAE H9Z 21 H9Z NAM N5 N 0 1 Y N N 94.709 46.349 266.339 -0.144 0.016 -3.441 NAM H9Z 22 H9Z CAN C17 C 0 1 Y N N 96.028 46.627 266.728 0.558 -0.776 -4.221 CAN H9Z 23 H9Z CAO C18 C 0 1 Y N N 96.324 47.847 267.330 1.783 -1.289 -3.797 CAO H9Z 24 H9Z NAP N6 N 0 1 Y N N 95.317 48.777 267.484 2.260 -0.991 -2.608 NAP H9Z 25 H9Z CAD C19 C 0 1 Y N N 94.052 48.514 267.069 1.567 -0.189 -1.798 CAD H9Z 26 H9Z CAC C20 C 0 1 Y N N 93.055 49.464 267.261 2.057 0.144 -0.510 CAC H9Z 27 H9Z CAG C21 C 0 1 Y N N 93.320 50.704 267.883 3.353 -0.397 -0.043 CAG H9Z 28 H9Z CAH C22 C 0 1 Y N N 92.585 51.093 268.995 4.308 0.461 0.493 CAH H9Z 29 H9Z CAI C23 C 0 1 Y N N 92.799 52.269 269.584 5.522 -0.049 0.931 CAI H9Z 30 H9Z NAT N7 N 0 1 Y N N 92.212 52.851 270.623 6.642 0.524 1.493 NAT H9Z 31 H9Z CAU C24 C 0 1 N N N 91.159 52.288 271.462 6.804 1.951 1.780 CAU H9Z 32 H9Z CAS C25 C 0 1 Y N N 92.797 54.039 270.848 7.580 -0.440 1.745 CAS H9Z 33 H9Z CAR C26 C 0 1 Y N N 93.744 54.223 269.926 7.116 -1.642 1.365 CAR H9Z 34 H9Z CAJ C27 C 0 1 Y N N 93.749 53.111 269.144 5.771 -1.431 0.826 CAJ H9Z 35 H9Z CAK C28 C 0 1 Y N N 94.491 52.778 268.082 4.801 -2.280 0.284 CAK H9Z 36 H9Z CAL C29 C 0 1 Y N N 94.309 51.561 267.440 3.609 -1.770 -0.138 CAL H9Z 37 H9Z H1 H1 H 0 1 N N N 84.637 47.517 266.333 -5.382 -1.178 3.360 H1 H9Z 38 H9Z H2 H2 H 0 1 N N N 83.936 46.917 267.875 -5.013 -2.896 3.072 H2 H9Z 39 H9Z H3 H3 H 0 1 N N N 83.944 45.471 265.181 -7.177 -2.309 2.041 H3 H9Z 40 H9Z H4 H4 H 0 1 N N N 82.530 46.211 266.005 -6.399 -0.999 1.120 H4 H9Z 41 H9Z H5 H5 H 0 1 N N N 82.769 44.672 267.866 -5.738 -3.973 0.907 H5 H9Z 42 H9Z H6 H6 H 0 1 N N N 82.643 43.765 266.321 -6.660 -3.023 -0.283 H6 H9Z 43 H9Z H8 H8 H 0 1 N N N 85.305 42.132 268.308 -5.119 -3.414 -2.018 H8 H9Z 44 H9Z H9 H9 H 0 1 N N N 83.899 42.966 269.052 -3.392 -3.039 -1.806 H9 H9Z 45 H9Z H10 H10 H 0 1 N N N 83.659 41.897 267.629 -4.109 -4.435 -0.966 H10 H9Z 46 H9Z H11 H11 H 0 1 N N N 85.167 44.763 268.923 -3.392 -3.525 1.242 H11 H9Z 47 H9Z H12 H12 H 0 1 N N N 86.478 44.072 267.907 -2.591 -2.247 0.298 H12 H9Z 48 H9Z H13 H13 H 0 1 N N N 86.260 46.570 267.995 -3.015 -1.516 2.636 H13 H9Z 49 H9Z H14 H14 H 0 1 N N N 86.446 45.100 265.392 -4.849 0.145 1.083 H14 H9Z 50 H9Z H15 H15 H 0 1 N N N 86.968 45.658 263.570 -5.162 1.800 0.255 H15 H9Z 51 H9Z H16 H16 H 0 1 N N N 88.438 45.381 261.627 -5.334 4.053 -0.712 H16 H9Z 52 H9Z H17 H17 H 0 1 N N N 91.585 47.317 263.774 -1.249 4.672 -0.362 H17 H9Z 53 H9Z H18 H18 H 0 1 N N N 89.424 48.096 266.588 -0.261 2.620 1.560 H18 H9Z 54 H9Z H19 H19 H 0 1 N N N 90.985 49.920 267.012 1.688 1.232 1.288 H19 H9Z 55 H9Z H20 H20 H 0 1 N N N 92.192 46.035 265.658 -1.356 1.581 -1.694 H20 H9Z 56 H9Z H21 H21 H 0 1 N N N 96.809 45.899 266.562 0.182 -1.032 -5.201 H21 H9Z 57 H9Z H22 H22 H 0 1 N N N 97.326 48.062 267.671 2.346 -1.939 -4.451 H22 H9Z 58 H9Z H23 H23 H 0 1 N N N 91.827 50.432 269.389 4.105 1.519 0.568 H23 H9Z 59 H9Z H24 H24 H 0 1 N N N 90.882 53.014 272.240 6.446 2.162 2.788 H24 H9Z 60 H9Z H25 H25 H 0 1 N N N 90.279 52.061 270.843 7.857 2.220 1.704 H25 H9Z 61 H9Z H26 H26 H 0 1 N N N 91.522 51.364 271.936 6.227 2.534 1.061 H26 H9Z 62 H9Z H27 H27 H 0 1 N N N 92.544 54.728 271.640 8.550 -0.261 2.184 H27 H9Z 63 H9Z H28 H28 H 0 1 N N N 94.383 55.088 269.821 7.637 -2.585 1.442 H28 H9Z 64 H9Z H29 H29 H 0 1 N N N 95.241 53.465 267.719 4.994 -3.340 0.204 H29 H9Z 65 H9Z H30 H30 H 0 1 N N N 94.934 51.287 266.603 2.860 -2.428 -0.551 H30 H9Z 66 # 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 H9Z CAY NAZ DOUB Y N 1 H9Z CAY CAX SING Y N 2 H9Z NAZ CBA SING Y N 3 H9Z CAX CAW DOUB Y N 4 H9Z CBA CAV DOUB Y N 5 H9Z CAW CAV SING Y N 6 H9Z CAW CBB SING N N 7 H9Z CAV NAQ SING N N 8 H9Z CBB NBD SING N N 9 H9Z CBB OBC DOUB N N 10 H9Z NAQ CAA SING N N 11 H9Z NBD CBE SING N N 12 H9Z CAF CAA DOUB Y N 13 H9Z CAF CAE SING Y N 14 H9Z CBI CBH SING N N 15 H9Z CBI CBJ SING N N 16 H9Z CAA CAB SING Y N 17 H9Z NAM CAE DOUB Y N 18 H9Z NAM CAN SING Y N 19 H9Z CAE CAD SING Y N 20 H9Z CAN CAO DOUB Y N 21 H9Z CAB CAC DOUB Y N 22 H9Z CBH NBG SING N N 23 H9Z CBJ CBE SING N N 24 H9Z CAD CAC SING Y N 25 H9Z CAD NAP DOUB Y N 26 H9Z NBG CBF SING N N 27 H9Z NBG CBK SING N N 28 H9Z CAC CAG SING N N 29 H9Z CBE CBF SING N N 30 H9Z CAO NAP SING Y N 31 H9Z CAL CAG DOUB Y N 32 H9Z CAL CAK SING Y N 33 H9Z CAG CAH SING Y N 34 H9Z CAK CAJ DOUB Y N 35 H9Z CAH CAI DOUB Y N 36 H9Z CAJ CAI SING Y N 37 H9Z CAJ CAR SING Y N 38 H9Z CAI NAT SING Y N 39 H9Z CAR CAS DOUB Y N 40 H9Z NAT CAS SING Y N 41 H9Z NAT CAU SING N N 42 H9Z CBJ H1 SING N N 43 H9Z CBJ H2 SING N N 44 H9Z CBI H3 SING N N 45 H9Z CBI H4 SING N N 46 H9Z CBH H5 SING N N 47 H9Z CBH H6 SING N N 48 H9Z CBK H8 SING N N 49 H9Z CBK H9 SING N N 50 H9Z CBK H10 SING N N 51 H9Z CBF H11 SING N N 52 H9Z CBF H12 SING N N 53 H9Z CBE H13 SING N N 54 H9Z NBD H14 SING N N 55 H9Z CAX H15 SING N N 56 H9Z CAY H16 SING N N 57 H9Z CBA H17 SING N N 58 H9Z NAQ H18 SING N N 59 H9Z CAB H19 SING N N 60 H9Z CAF H20 SING N N 61 H9Z CAN H21 SING N N 62 H9Z CAO H22 SING N N 63 H9Z CAH H23 SING N N 64 H9Z CAU H24 SING N N 65 H9Z CAU H25 SING N N 66 H9Z CAU H26 SING N N 67 H9Z CAS H27 SING N N 68 H9Z CAR H28 SING N N 69 H9Z CAK H29 SING N N 70 H9Z CAL H30 SING N N 71 # 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 H9Z InChI InChI 1.03 "InChI=1S/C29H29N7O/c1-35-12-3-4-21(18-35)34-29(37)23-7-9-30-17-26(23)33-22-15-24(28-25(16-22)31-10-11-32-28)20-6-5-19-8-13-36(2)27(19)14-20/h5-11,13-17,21,33H,3-4,12,18H2,1-2H3,(H,34,37)/t21-/m0/s1" H9Z InChIKey InChI 1.03 CZIVVJNETCQZQP-NRFANRHFSA-N H9Z SMILES_CANONICAL CACTVS 3.385 "CN1CCC[C@@H](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5" H9Z SMILES CACTVS 3.385 "CN1CCC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5" H9Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)N[C@H]6CCCN(C6)C" H9Z SMILES "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCCN(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 H9Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-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 H9Z "Create component" 2018-12-03 EBI H9Z "Initial release" 2019-01-23 RCSB #