data_4ZS # _chem_comp.id 4ZS _chem_comp.name "N-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl)-2-fluorophenyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 F 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 2015-07-02 _chem_comp.pdbx_modified_date 2017-05-05 _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 523.626 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZS _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 5CBD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 4ZS C4 C1 C 0 1 Y N N -26.921 70.395 31.081 -0.113 -2.123 0.207 C4 4ZS 1 4ZS C5 C2 C 0 1 Y N N -27.166 70.407 29.700 -0.628 -3.376 0.572 C5 4ZS 2 4ZS C6 C3 C 0 1 Y N N -28.037 71.342 29.146 0.242 -4.444 0.661 C6 4ZS 3 4ZS N1 N1 N 0 1 Y N N -28.711 72.264 29.962 1.528 -4.257 0.399 N1 4ZS 4 4ZS N3 N2 N 0 1 Y N N -27.618 71.315 31.812 1.194 -2.012 -0.047 N3 4ZS 5 4ZS CAO C4 C 0 1 N N N -31.588 72.273 34.750 6.320 -4.257 -1.680 CAO 4ZS 6 4ZS CAP C5 C 0 1 N N N -31.088 71.050 34.220 6.779 -4.672 -0.281 CAP 4ZS 7 4ZS CBH C6 C 0 1 N N N -30.903 72.292 33.492 5.667 -3.633 -0.444 CBH 4ZS 8 4ZS CAQ C7 C 0 1 N N N -29.507 72.902 33.467 4.239 -4.067 -0.105 CAQ 4ZS 9 4ZS NAU N3 N 0 1 N N N -29.140 73.111 32.046 3.341 -2.914 -0.208 NAU 4ZS 10 4ZS C2 C8 C 0 1 Y N N -28.487 72.222 31.288 1.991 -3.063 0.056 C2 4ZS 11 4ZS CBF C9 C 0 1 Y N N -26.106 69.483 31.699 -0.998 -0.953 0.098 CBF 4ZS 12 4ZS NBJ N4 N 0 1 Y N N -26.236 69.113 33.011 -2.353 -0.965 -0.148 NBJ 4ZS 13 4ZS CAN C10 C 0 1 Y N N -27.124 69.559 34.022 -3.239 -1.981 -0.352 CAN 4ZS 14 4ZS CAX C11 C 0 1 Y N N -27.047 69.039 35.312 -4.545 -1.721 -0.577 CAX 4ZS 15 4ZS CAA C12 C 0 1 N N N -27.987 69.560 36.236 -5.510 -2.857 -0.801 CAA 4ZS 16 4ZS CBA C13 C 0 1 Y N N -26.073 68.036 35.567 -5.007 -0.396 -0.602 CBA 4ZS 17 4ZS CAR C14 C 0 1 N N N -25.879 67.444 36.813 -6.465 -0.106 -0.853 CAR 4ZS 18 4ZS NBI N5 N 0 1 N N N -26.760 66.242 37.067 -7.211 -0.227 0.407 NBI 4ZS 19 4ZS CAC C15 C 0 1 N N N -28.228 66.447 37.013 -6.983 0.941 1.268 CAC 4ZS 20 4ZS CAB C16 C 0 1 N N N -26.434 65.070 36.210 -8.645 -0.421 0.152 CAB 4ZS 21 4ZS CAM C17 C 0 1 Y N N -25.222 67.653 34.524 -4.132 0.627 -0.399 CAM 4ZS 22 4ZS CBG C18 C 0 1 Y N N -25.320 68.184 33.305 -2.773 0.338 -0.166 CBG 4ZS 23 4ZS NAT N6 N 0 1 Y N N -24.630 67.949 32.209 -1.728 1.127 0.057 NAT 4ZS 24 4ZS CBE C19 C 0 1 Y N N -25.111 68.702 31.208 -0.632 0.382 0.229 CBE 4ZS 25 4ZS CAZ C20 C 0 1 Y N N -24.476 68.596 30.026 0.733 0.889 0.506 CAZ 4ZS 26 4ZS CAL C21 C 0 1 Y N N -24.029 67.335 29.600 1.161 2.088 -0.063 CAL 4ZS 27 4ZS CAK C22 C 0 1 Y N N -24.132 69.708 29.255 1.589 0.171 1.340 CAK 4ZS 28 4ZS CAJ C23 C 0 1 Y N N -23.421 69.560 28.060 2.860 0.645 1.598 CAJ 4ZS 29 4ZS CAY C24 C 0 1 Y N N -23.003 68.294 27.643 3.288 1.832 1.030 CAY 4ZS 30 4ZS FAG F1 F 0 1 N N N -22.288 68.136 26.483 4.533 2.290 1.286 FAG 4ZS 31 4ZS CBC C25 C 0 1 Y N N -23.320 67.184 28.413 2.438 2.557 0.200 CBC 4ZS 32 4ZS NAV N7 N 0 1 N N N -22.879 65.993 27.979 2.874 3.756 -0.373 NAV 4ZS 33 4ZS SBK S1 S 0 1 N N N -23.888 65.021 27.126 1.804 4.998 -0.609 SBK 4ZS 34 4ZS OAE O1 O 0 1 N N N -23.385 63.576 27.085 2.606 6.061 -1.105 OAE 4ZS 35 4ZS OAF O2 O 0 1 N N N -25.277 65.073 27.775 0.774 4.426 -1.403 OAF 4ZS 36 4ZS CAD C26 C 0 1 N N N -23.983 65.649 25.470 1.188 5.386 1.052 CAD 4ZS 37 4ZS H1 H1 H 0 1 N N N -26.676 69.686 29.062 -1.680 -3.502 0.781 H1 4ZS 38 4ZS H2 H2 H 0 1 N N N -28.195 71.358 28.078 -0.121 -5.422 0.940 H2 4ZS 39 4ZS H3 H3 H 0 1 N N N -31.115 72.719 35.637 6.992 -3.629 -2.265 H3 4ZS 40 4ZS H4 H4 H 0 1 N N N -32.673 72.451 34.785 5.732 -4.976 -2.251 H4 4ZS 41 4ZS H5 H5 H 0 1 N N N -31.785 70.288 33.841 6.493 -5.664 0.069 H5 4ZS 42 4ZS H6 H6 H 0 1 N N N -30.227 70.556 34.694 7.754 -4.318 0.055 H6 4ZS 43 4ZS H7 H7 H 0 1 N N N -31.507 72.438 32.584 5.910 -2.595 -0.216 H7 4ZS 44 4ZS H8 H8 H 0 1 N N N -28.789 72.218 33.944 3.919 -4.840 -0.803 H8 4ZS 45 4ZS H9 H9 H 0 1 N N N -29.507 73.864 34.001 4.211 -4.460 0.911 H9 4ZS 46 4ZS H10 H10 H 0 1 N N N -28.578 73.938 32.034 3.693 -2.046 -0.460 H10 4ZS 47 4ZS H11 H11 H 0 1 N N N -27.866 70.308 33.790 -2.892 -3.003 -0.334 H11 4ZS 48 4ZS H12 H12 H 0 1 N N N -28.905 68.954 36.207 -4.962 -3.799 -0.821 H12 4ZS 49 4ZS H13 H13 H 0 1 N N N -27.560 69.530 37.249 -6.240 -2.878 0.008 H13 4ZS 50 4ZS H14 H14 H 0 1 N N N -28.226 70.600 35.969 -6.024 -2.715 -1.751 H14 4ZS 51 4ZS H15 H15 H 0 1 N N N -24.829 67.124 36.884 -6.573 0.905 -1.243 H15 4ZS 52 4ZS H16 H16 H 0 1 N N N -26.087 68.195 37.589 -6.857 -0.820 -1.577 H16 4ZS 53 4ZS H18 H18 H 0 1 N N N -28.502 67.309 37.639 -7.218 1.851 0.716 H18 4ZS 54 4ZS H19 H19 H 0 1 N N N -28.534 66.637 35.973 -7.623 0.874 2.148 H19 4ZS 55 4ZS H20 H20 H 0 1 N N N -28.738 65.547 37.387 -5.938 0.964 1.579 H20 4ZS 56 4ZS H21 H21 H 0 1 N N N -27.113 64.239 36.451 -8.791 -1.332 -0.429 H21 4ZS 57 4ZS H22 H22 H 0 1 N N N -26.553 65.345 35.152 -9.174 -0.507 1.102 H22 4ZS 58 4ZS H23 H23 H 0 1 N N N -25.395 64.759 36.394 -9.034 0.431 -0.404 H23 4ZS 59 4ZS H24 H24 H 0 1 N N N -24.465 66.906 34.712 -4.476 1.651 -0.417 H24 4ZS 60 4ZS H25 H25 H 0 1 N N N -24.240 66.466 30.205 0.500 2.649 -0.706 H25 4ZS 61 4ZS H26 H26 H 0 1 N N N -24.419 70.695 29.586 1.258 -0.755 1.785 H26 4ZS 62 4ZS H27 H27 H 0 1 N N N -23.194 70.427 27.458 3.521 0.088 2.244 H27 4ZS 63 4ZS H28 H28 H 0 1 N N N -22.592 65.477 28.786 3.803 3.860 -0.632 H28 4ZS 64 4ZS H29 H29 H 0 1 N N N -24.344 66.688 25.491 0.703 4.506 1.474 H29 4ZS 65 4ZS H30 H30 H 0 1 N N N -22.985 65.617 25.008 2.021 5.682 1.689 H30 4ZS 66 4ZS H31 H31 H 0 1 N N N -24.679 65.031 24.883 0.469 6.203 0.991 H31 4ZS 67 # 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 4ZS CAD SBK SING N N 1 4ZS FAG CAY SING N N 2 4ZS OAE SBK DOUB N N 3 4ZS SBK OAF DOUB N N 4 4ZS SBK NAV SING N N 5 4ZS CAY CAJ DOUB Y N 6 4ZS CAY CBC SING Y N 7 4ZS NAV CBC SING N N 8 4ZS CAJ CAK SING Y N 9 4ZS CBC CAL DOUB Y N 10 4ZS C6 C5 DOUB Y N 11 4ZS C6 N1 SING Y N 12 4ZS CAK CAZ DOUB Y N 13 4ZS CAL CAZ SING Y N 14 4ZS C5 C4 SING Y N 15 4ZS N1 C2 DOUB Y N 16 4ZS CAZ CBE SING N N 17 4ZS C4 CBF SING N N 18 4ZS C4 N3 DOUB Y N 19 4ZS CBE CBF DOUB Y N 20 4ZS CBE NAT SING Y N 21 4ZS C2 N3 SING Y N 22 4ZS C2 NAU SING N N 23 4ZS CBF NBJ SING Y N 24 4ZS NAU CAQ SING N N 25 4ZS NAT CBG DOUB Y N 26 4ZS NBJ CBG SING Y N 27 4ZS NBJ CAN SING Y N 28 4ZS CBG CAM SING Y N 29 4ZS CAQ CBH SING N N 30 4ZS CBH CAP SING N N 31 4ZS CBH CAO SING N N 32 4ZS CAN CAX DOUB Y N 33 4ZS CAP CAO SING N N 34 4ZS CAM CBA DOUB Y N 35 4ZS CAX CBA SING Y N 36 4ZS CAX CAA SING N N 37 4ZS CBA CAR SING N N 38 4ZS CAB NBI SING N N 39 4ZS CAR NBI SING N N 40 4ZS CAC NBI SING N N 41 4ZS C5 H1 SING N N 42 4ZS C6 H2 SING N N 43 4ZS CAO H3 SING N N 44 4ZS CAO H4 SING N N 45 4ZS CAP H5 SING N N 46 4ZS CAP H6 SING N N 47 4ZS CBH H7 SING N N 48 4ZS CAQ H8 SING N N 49 4ZS CAQ H9 SING N N 50 4ZS NAU H10 SING N N 51 4ZS CAN H11 SING N N 52 4ZS CAA H12 SING N N 53 4ZS CAA H13 SING N N 54 4ZS CAA H14 SING N N 55 4ZS CAR H15 SING N N 56 4ZS CAR H16 SING N N 57 4ZS CAC H18 SING N N 58 4ZS CAC H19 SING N N 59 4ZS CAC H20 SING N N 60 4ZS CAB H21 SING N N 61 4ZS CAB H22 SING N N 62 4ZS CAB H23 SING N N 63 4ZS CAM H24 SING N N 64 4ZS CAL H25 SING N N 65 4ZS CAK H26 SING N N 66 4ZS CAJ H27 SING N N 67 4ZS NAV H28 SING N N 68 4ZS CAD H29 SING N N 69 4ZS CAD H30 SING N N 70 4ZS CAD H31 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 4ZS SMILES ACDLabs 12.01 "c4(c2n1c(cc(c(c1)C)CN(C)C)nc2c3cc(c(cc3)F)NS(=O)(=O)C)nc(ncc4)NCC5CC5" 4ZS InChI InChI 1.03 "InChI=1S/C26H30FN7O2S/c1-16-14-34-23(12-19(16)15-33(2)3)31-24(18-7-8-20(27)22(11-18)32-37(4,35)36)25(34)21-9-10-28-26(30-21)29-13-17-5-6-17/h7-12,14,17,32H,5-6,13,15H2,1-4H3,(H,28,29,30)" 4ZS InChIKey InChI 1.03 LDISLUXUWYPJIZ-UHFFFAOYSA-N 4ZS SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1cc2nc(c3ccc(F)c(N[S](C)(=O)=O)c3)c(n2cc1C)c4ccnc(NCC5CC5)n4" 4ZS SMILES CACTVS 3.385 "CN(C)Cc1cc2nc(c3ccc(F)c(N[S](C)(=O)=O)c3)c(n2cc1C)c4ccnc(NCC5CC5)n4" 4ZS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cn2c(cc1CN(C)C)nc(c2c3ccnc(n3)NCC4CC4)c5ccc(c(c5)NS(=O)(=O)C)F" 4ZS SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cn2c(cc1CN(C)C)nc(c2c3ccnc(n3)NCC4CC4)c5ccc(c(c5)NS(=O)(=O)C)F" # 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 4ZS "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl)-2-fluorophenyl]methanesulfonamide" 4ZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-[3-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-7-[(dimethylamino)methyl]-6-methyl-imidazo[1,2-a]pyridin-2-yl]-2-fluoranyl-phenyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4ZS "Create component" 2015-07-02 RCSB 4ZS "Initial release" 2017-05-10 RCSB #