data_81C # _chem_comp.id 81C _chem_comp.name "N-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H36 Cl N7 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-15 _chem_comp.pdbx_modified_date 2017-09-01 _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 614.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 81C _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 5GTZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 81C C4 C1 C 0 1 Y N N -52.734 0.148 -22.690 2.851 0.804 -0.036 C4 81C 1 81C C5 C2 C 0 1 Y N N -53.688 0.866 -23.412 2.402 1.917 -0.752 C5 81C 2 81C C6 C3 C 0 1 Y N N -54.702 1.528 -22.718 1.054 2.018 -1.037 C6 81C 3 81C N1 N1 N 0 1 Y N N -54.721 1.448 -21.316 0.231 1.064 -0.626 N1 81C 4 81C N3 N2 N 0 1 Y N N -52.813 0.103 -21.348 1.970 -0.115 0.345 N3 81C 5 81C C2 C4 C 0 1 Y N N -53.778 0.731 -20.656 0.685 0.020 0.052 C2 81C 6 81C CAA C5 C 0 1 N N N -45.529 -2.770 -14.093 -10.583 -1.787 0.029 CAA 81C 7 81C CAB C6 C 0 1 N N N -52.762 2.657 -16.092 -2.776 -4.201 -0.270 CAB 81C 8 81C CAC C7 C 0 1 N N N -50.276 -0.565 -26.709 7.094 -0.264 -3.013 CAC 81C 9 81C CAD C8 C 0 1 N N N -52.099 -2.105 -27.573 5.901 -2.172 -1.928 CAD 81C 10 81C CAL C9 C 0 1 Y N N -49.163 -1.447 -21.036 4.180 -1.940 2.868 CAL 81C 11 81C CAM C10 C 0 1 Y N N -48.606 -2.496 -21.754 5.448 -2.470 2.716 CAM 81C 12 81C CAN C11 C 0 1 Y N N -50.224 -0.746 -21.596 3.761 -0.904 2.057 CAN 81C 13 81C CAO C12 C 0 1 Y N N -49.125 -2.833 -22.990 6.303 -1.962 1.755 CAO 81C 14 81C CAQ C13 C 0 1 Y N N -52.300 -1.146 -18.771 -2.128 0.503 0.328 CAQ 81C 15 81C CAR C14 C 0 1 Y N N -51.504 0.404 -16.624 -3.769 -1.689 -0.153 CAR 81C 16 81C CAS C15 C 0 1 N N N -46.893 -2.679 -13.383 -9.811 -0.892 -0.943 CAS 81C 17 81C CAT C16 C 0 1 N N N -50.774 -6.123 -18.062 -3.518 5.180 1.845 CAT 81C 18 81C CAU C17 C 0 1 N N N -50.160 -5.016 -18.911 -4.092 4.242 1.096 CAU 81C 19 81C CAV C18 C 0 1 N N N -47.922 -2.565 -15.527 -7.598 -0.427 -1.811 CAV 81C 20 81C CAW C19 C 0 1 N N N -49.246 -1.893 -13.632 -7.950 -0.599 0.578 CAW 81C 21 81C CAX C20 C 0 1 N N N -48.609 -1.620 -16.466 -6.108 -0.716 -1.612 CAX 81C 22 81C CAY C21 C 0 1 N N N -50.175 -1.013 -14.479 -6.460 -0.889 0.776 CAY 81C 23 81C CBH C22 C 0 1 N N N -51.067 -3.786 -18.912 -3.458 2.923 0.954 CBH 81C 24 81C CBK C23 C 0 1 Y N N -50.760 -1.094 -22.840 4.617 -0.391 1.090 CBK 81C 25 81C CBL C24 C 0 1 Y N N -52.877 0.102 -18.569 -1.586 -0.772 0.275 CBL 81C 26 81C CBM C25 C 0 1 Y N N -51.310 -1.626 -17.906 -3.491 0.685 0.141 CBM 81C 27 81C CBN C26 C 0 1 Y N N -52.480 0.854 -17.485 -2.408 -1.870 0.034 CBN 81C 28 81C CBP C27 C 0 1 Y N N -50.911 -0.832 -16.820 -4.313 -0.415 -0.100 CBP 81C 29 81C CBQ C28 C 0 1 Y N N -50.186 -2.139 -23.552 5.892 -0.922 0.944 CBQ 81C 30 81C CBR C29 C 0 1 N N N -51.470 -1.425 -26.326 6.177 -0.669 -1.857 CBR 81C 31 81C NBC N3 N 0 1 N N N -50.686 -2.815 -18.050 -4.040 1.974 0.195 NBC 81C 32 81C NBD N4 N 0 1 N N N -53.844 0.665 -19.316 -0.207 -0.956 0.464 NBD 81C 33 81C NBE N5 N 0 1 N N N -51.788 -0.465 -23.420 4.196 0.658 0.267 NBE 81C 34 81C NBT N6 N 0 1 N N N -47.872 -1.933 -14.202 -8.368 -1.083 -0.745 NBT 81C 35 81C NBU N7 N 0 1 N N N -49.949 -1.193 -15.949 -5.690 -0.232 -0.289 NBU 81C 36 81C OAG O1 O 0 1 N N N -52.036 -3.765 -19.664 -2.408 2.689 1.522 OAG 81C 37 81C OAH O2 O 0 1 N N N -51.725 -3.869 -24.897 6.972 1.128 -0.052 OAH 81C 38 81C OAI O3 O 0 1 N N N -49.455 -3.200 -25.831 8.173 -1.034 -0.125 OAI 81C 39 81C OBF O4 O 0 1 N N N -53.108 2.051 -17.337 -1.875 -3.121 -0.019 OBF 81C 40 81C SBV S1 S 0 1 N N N -50.716 -2.724 -25.101 6.982 -0.275 -0.280 SBV 81C 41 81C CL5 CL1 CL 0 0 N N N -53.649 0.954 -25.182 3.514 3.145 -1.272 CL5 81C 42 81C H1 H1 H 0 1 N N N -55.456 2.090 -23.248 0.674 2.866 -1.589 H1 81C 43 81C H2 H2 H 0 1 N N N -44.823 -3.329 -13.461 -11.653 -1.645 -0.119 H2 81C 44 81C H3 H3 H 0 1 N N N -45.650 -3.289 -15.055 -10.326 -2.830 -0.156 H3 81C 45 81C H4 H4 H 0 1 N N N -45.140 -1.757 -14.270 -10.318 -1.523 1.053 H4 81C 46 81C H5 H5 H 0 1 N N N -53.282 3.622 -15.996 -3.264 -4.050 -1.233 H5 81C 47 81C H6 H6 H 0 1 N N N -53.063 1.995 -15.266 -2.223 -5.140 -0.286 H6 81C 48 81C H7 H7 H 0 1 N N N -51.675 2.821 -16.054 -3.530 -4.236 0.517 H7 81C 49 81C H8 H8 H 0 1 N N N -49.855 -0.099 -25.806 6.610 -0.501 -3.961 H8 81C 50 81C H9 H9 H 0 1 N N N -49.511 -1.193 -27.189 7.290 0.807 -2.963 H9 81C 51 81C H10 H10 H 0 1 N N N -50.599 0.219 -27.410 8.035 -0.810 -2.939 H10 81C 52 81C H11 H11 H 0 1 N N N -52.958 -2.718 -27.263 5.248 -2.461 -1.104 H11 81C 53 81C H12 H12 H 0 1 N N N -52.436 -1.333 -28.280 5.418 -2.409 -2.875 H12 81C 54 81C H13 H13 H 0 1 N N N -51.348 -2.745 -28.059 6.842 -2.718 -1.853 H13 81C 55 81C H14 H14 H 0 1 N N N -48.780 -1.181 -20.062 3.515 -2.339 3.620 H14 81C 56 81C H15 H15 H 0 1 N N N -47.770 -3.047 -21.349 5.772 -3.283 3.349 H15 81C 57 81C H16 H16 H 0 1 N N N -50.646 0.089 -21.057 2.769 -0.493 2.173 H16 81C 58 81C H17 H17 H 0 1 N N N -48.692 -3.660 -23.533 7.293 -2.377 1.639 H17 81C 59 81C H18 H18 H 0 1 N N N -52.619 -1.753 -19.605 -1.491 1.353 0.519 H18 81C 60 81C H19 H19 H 0 1 N N N -51.199 1.019 -15.790 -4.406 -2.541 -0.341 H19 81C 61 81C H20 H20 H 0 1 N N N -46.763 -2.163 -12.420 -10.075 -1.156 -1.968 H20 81C 62 81C H21 H21 H 0 1 N N N -47.274 -3.696 -13.206 -10.068 0.151 -0.759 H21 81C 63 81C H22 H22 H 0 1 N N N -51.722 -5.963 -17.570 -3.983 6.148 1.949 H22 81C 64 81C H23 H23 H 0 1 N N N -50.261 -7.067 -17.953 -2.586 4.971 2.349 H23 81C 65 81C H25 H25 H 0 1 N N N -49.219 -5.090 -19.436 -5.024 4.451 0.591 H25 81C 66 81C H27 H27 H 0 1 N N N -48.484 -3.509 -15.469 -7.768 0.649 -1.772 H27 81C 67 81C H28 H28 H 0 1 N N N -46.901 -2.768 -15.882 -7.917 -0.811 -2.779 H28 81C 68 81C H29 H29 H 0 1 N N N -49.199 -1.486 -12.611 -8.525 -1.110 1.351 H29 81C 69 81C H30 H30 H 0 1 N N N -49.651 -2.915 -13.601 -8.123 0.475 0.644 H30 81C 70 81C H31 H31 H 0 1 N N N -48.745 -2.120 -17.437 -5.934 -1.790 -1.678 H31 81C 71 81C H32 H32 H 0 1 N N N -47.978 -0.728 -16.598 -5.533 -0.206 -2.385 H32 81C 72 81C H33 H33 H 0 1 N N N -49.996 0.041 -14.221 -6.141 -0.504 1.745 H33 81C 73 81C H34 H34 H 0 1 N N N -51.218 -1.275 -14.247 -6.290 -1.965 0.738 H34 81C 74 81C H35 H35 H 0 1 N N N -52.221 -0.852 -25.762 5.236 -0.123 -1.931 H35 81C 75 81C H36 H36 H 0 1 N N N -49.885 -2.991 -17.478 -4.839 2.182 -0.313 H36 81C 76 81C H37 H37 H 0 1 N N N -54.644 1.050 -18.855 0.120 -1.767 0.883 H37 81C 77 81C H38 H38 H 0 1 N N N -51.854 -0.451 -24.418 4.845 1.283 -0.091 H38 81C 78 # 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 81C CAD CBR SING N N 1 81C CAC CBR SING N N 2 81C CBR SBV SING N N 3 81C OAI SBV DOUB N N 4 81C CL5 C5 SING N N 5 81C SBV OAH DOUB N N 6 81C SBV CBQ SING N N 7 81C CBQ CAO DOUB Y N 8 81C CBQ CBK SING Y N 9 81C NBE CBK SING N N 10 81C NBE C4 SING N N 11 81C C5 C6 DOUB Y N 12 81C C5 C4 SING Y N 13 81C CAO CAM SING Y N 14 81C CBK CAN DOUB Y N 15 81C C6 N1 SING Y N 16 81C C4 N3 DOUB Y N 17 81C CAM CAL DOUB Y N 18 81C CAN CAL SING Y N 19 81C N3 C2 SING Y N 20 81C N1 C2 DOUB Y N 21 81C C2 NBD SING N N 22 81C OAG CBH DOUB N N 23 81C NBD CBL SING N N 24 81C CBH CAU SING N N 25 81C CBH NBC SING N N 26 81C CAU CAT DOUB N N 27 81C CAQ CBL DOUB Y N 28 81C CAQ CBM SING Y N 29 81C CBL CBN SING Y N 30 81C NBC CBM SING N N 31 81C CBM CBP DOUB Y N 32 81C CBN OBF SING N N 33 81C CBN CAR DOUB Y N 34 81C OBF CAB SING N N 35 81C CBP CAR SING Y N 36 81C CBP NBU SING N N 37 81C CAX NBU SING N N 38 81C CAX CAV SING N N 39 81C NBU CAY SING N N 40 81C CAV NBT SING N N 41 81C CAY CAW SING N N 42 81C NBT CAW SING N N 43 81C NBT CAS SING N N 44 81C CAA CAS SING N N 45 81C C6 H1 SING N N 46 81C CAA H2 SING N N 47 81C CAA H3 SING N N 48 81C CAA H4 SING N N 49 81C CAB H5 SING N N 50 81C CAB H6 SING N N 51 81C CAB H7 SING N N 52 81C CAC H8 SING N N 53 81C CAC H9 SING N N 54 81C CAC H10 SING N N 55 81C CAD H11 SING N N 56 81C CAD H12 SING N N 57 81C CAD H13 SING N N 58 81C CAL H14 SING N N 59 81C CAM H15 SING N N 60 81C CAN H16 SING N N 61 81C CAO H17 SING N N 62 81C CAQ H18 SING N N 63 81C CAR H19 SING N N 64 81C CAS H20 SING N N 65 81C CAS H21 SING N N 66 81C CAT H22 SING N N 67 81C CAT H23 SING N N 68 81C CAU H25 SING N N 69 81C CAV H27 SING N N 70 81C CAV H28 SING N N 71 81C CAW H29 SING N N 72 81C CAW H30 SING N N 73 81C CAX H31 SING N N 74 81C CAX H32 SING N N 75 81C CAY H33 SING N N 76 81C CAY H34 SING N N 77 81C CBR H35 SING N N 78 81C NBC H36 SING N N 79 81C NBD H37 SING N N 80 81C NBE H38 SING N N 81 # 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 81C InChI InChI 1.03 "InChI=1S/C29H36ClN7O4S/c1-6-27(38)32-22-16-23(25(41-5)17-24(22)37-14-12-36(7-2)13-15-37)34-29-31-18-20(30)28(35-29)33-21-10-8-9-11-26(21)42(39,40)19(3)4/h6,8-11,16-19H,1,7,12-15H2,2-5H3,(H,32,38)(H2,31,33,34,35)" 81C InChIKey InChI 1.03 ISCOXTRBFQCVIH-UHFFFAOYSA-N 81C SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3)cc2NC(=O)C=C" 81C SMILES CACTVS 3.385 "CCN1CCN(CC1)c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3)cc2NC(=O)C=C" 81C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1CCN(CC1)c2cc(c(cc2NC(=O)C=C)Nc3ncc(c(n3)Nc4ccccc4S(=O)(=O)C(C)C)Cl)OC" 81C SMILES "OpenEye OEToolkits" 2.0.6 "CCN1CCN(CC1)c2cc(c(cc2NC(=O)C=C)Nc3ncc(c(n3)Nc4ccccc4S(=O)(=O)C(C)C)Cl)OC" # 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 81C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 81C "Create component" 2017-03-15 PDBJ 81C "Initial release" 2017-09-06 RCSB #