data_981 # _chem_comp.id 981 _chem_comp.name "6-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 Cl2 F N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-06 _chem_comp.pdbx_modified_date 2017-10-13 _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 513.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 981 _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 5VEE _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 981 CAB C1 C 0 1 Y N N -25.643 13.927 -17.217 -7.384 -1.503 0.619 CAB 981 1 981 CAC C2 C 0 1 Y N N -26.672 13.819 -18.109 -6.625 -1.755 -0.511 CAC 981 2 981 CAD C3 C 0 1 Y N N -27.927 13.486 -17.689 -5.382 -1.171 -0.655 CAD 981 3 981 CAG C4 C 0 1 N N N -39.984 12.833 -10.602 7.523 -1.216 1.434 CAG 981 4 981 CAH C5 C 0 1 N N N -40.662 13.617 -9.463 8.766 -2.109 1.459 CAH 981 5 981 CAJ C6 C 0 1 Y N N -25.847 13.690 -15.868 -6.903 -0.665 1.610 CAJ 981 6 981 CAK C7 C 0 1 Y N N -27.103 13.344 -15.411 -5.662 -0.076 1.477 CAK 981 7 981 CAL C8 C 0 1 Y N N -28.112 13.232 -16.328 -4.892 -0.326 0.342 CAL 981 8 981 CAM C9 C 0 1 N N N -29.481 12.857 -15.839 -3.559 0.304 0.194 CAM 981 9 981 CAN C10 C 0 1 N N N -30.066 11.646 -16.289 -2.422 -0.437 0.372 CAN 981 10 981 CAO C11 C 0 1 Y N N -31.413 11.399 -15.791 -1.164 0.191 0.224 CAO 981 11 981 CAP C12 C 0 1 Y N N -32.015 10.246 -16.217 0.031 -0.524 0.397 CAP 981 12 981 CAR C13 C 0 1 Y N N -35.619 12.207 -12.771 3.626 -0.034 -0.627 CAR 981 13 981 CAS C14 C 0 1 Y N N -36.513 12.923 -11.988 4.789 -0.779 -0.568 CAS 981 14 981 CAT C15 C 0 1 Y N N -37.890 12.699 -12.032 5.942 -0.226 -0.021 CAT 981 15 981 CAV C16 C 0 1 N N N -38.869 14.932 -11.336 8.201 -0.331 -0.714 CAV 981 16 981 CAW C17 C 0 1 N N N -38.973 15.445 -9.903 9.444 -1.224 -0.689 CAW 981 17 981 CAX C18 C 0 1 N N N -30.207 13.807 -14.889 -3.446 1.723 -0.150 CAX 981 18 981 CAZ C19 C 0 1 Y N N -32.076 12.260 -14.927 -1.089 1.562 -0.102 CAZ 981 19 981 CBB C20 C 0 1 Y N N -33.905 10.770 -14.933 1.208 1.406 -0.061 CBB 981 20 981 CBD C21 C 0 1 Y N N -36.099 11.252 -13.640 3.612 1.269 -0.146 CBD 981 21 981 CBE C22 C 0 1 Y N N -37.476 11.009 -13.674 4.765 1.822 0.395 CBE 981 22 981 CBF C23 C 0 1 Y N N -38.380 11.732 -12.873 5.924 1.074 0.465 CBF 981 23 981 CBH C24 C 0 1 N N N -32.323 14.300 -13.464 -2.139 3.716 -0.631 CBH 981 24 981 CBI C25 C 0 1 N N N -32.128 15.825 -13.512 -2.110 4.552 0.651 CBI 981 25 981 FAF F1 F 0 1 N N N -35.948 13.836 -11.175 4.805 -2.044 -1.040 FAF 981 26 981 NAI N1 N 0 1 N N N -40.221 14.997 -9.289 9.847 -1.460 0.705 NAI 981 27 981 NAQ N2 N 0 1 Y N N -33.265 9.934 -15.794 1.176 0.114 0.247 NAQ 981 28 981 NAU N3 N 0 1 N N N -38.818 13.472 -11.200 7.120 -0.980 0.041 NAU 981 29 981 NAY N4 N 0 1 N N N -31.516 13.486 -14.442 -2.235 2.296 -0.285 NAY 981 30 981 NBA N5 N 0 1 Y N N -33.281 11.898 -14.528 0.108 2.122 -0.234 NBA 981 31 981 NBC N6 N 0 1 N N N -35.236 10.425 -14.482 2.434 2.025 -0.206 NBC 981 32 981 OBG O1 O 0 1 N N N -29.545 14.959 -14.487 -4.453 2.388 -0.315 OBG 981 33 981 CLAA CL1 CL 0 0 N N N -24.088 14.381 -17.964 -8.949 -2.235 0.790 CLAA 981 34 981 CLAE CL2 CL 0 0 N N N -29.120 13.389 -19.009 -4.430 -1.489 -2.071 CLAE 981 35 981 H1 H1 H 0 1 N N N -26.490 13.999 -19.158 -7.005 -2.410 -1.281 H1 981 36 981 H2 H2 H 0 1 N N N -40.729 12.678 -11.396 6.710 -1.709 1.969 H2 981 37 981 H3 H3 H 0 1 N N N -41.744 13.631 -9.661 9.083 -2.261 2.491 H3 981 38 981 H4 H4 H 0 1 N N N -25.024 13.776 -15.174 -7.500 -0.472 2.489 H4 981 39 981 H5 H5 H 0 1 N N N -27.284 13.167 -14.361 -5.288 0.577 2.252 H5 981 40 981 H6 H6 H 0 1 N N N -29.554 10.961 -16.949 -2.484 -1.486 0.623 H6 981 41 981 H7 H7 H 0 1 N N N -31.493 9.583 -16.892 0.013 -1.574 0.648 H7 981 42 981 H8 H8 H 0 1 N N N -34.558 12.396 -12.700 2.731 -0.462 -1.053 H8 981 43 981 H9 H9 H 0 1 N N N -37.956 15.310 -11.819 8.435 0.631 -0.259 H9 981 44 981 H10 H10 H 0 1 N N N -39.748 15.237 -11.923 7.884 -0.179 -1.745 H10 981 45 981 H11 H11 H 0 1 N N N -38.124 15.061 -9.319 9.218 -2.176 -1.168 H11 981 46 981 H12 H12 H 0 1 N N N -38.947 16.545 -9.909 10.257 -0.731 -1.223 H12 981 47 981 H13 H13 H 0 1 N N N -37.857 10.244 -14.334 4.753 2.836 0.770 H13 981 48 981 H14 H14 H 0 1 N N N -39.440 11.529 -12.920 6.820 1.505 0.886 H14 981 49 981 H15 H15 H 0 1 N N N -33.386 14.093 -13.655 -3.001 4.003 -1.232 H15 981 50 981 H16 H16 H 0 1 N N N -32.060 13.962 -12.451 -1.225 3.891 -1.199 H16 981 51 981 H17 H17 H 0 1 N N N -32.768 16.301 -12.755 -2.038 5.609 0.394 H17 981 52 981 H18 H18 H 0 1 N N N -31.075 16.067 -13.306 -3.023 4.377 1.219 H18 981 53 981 H19 H19 H 0 1 N N N -32.401 16.198 -14.510 -1.247 4.265 1.252 H19 981 54 981 H20 H20 H 0 1 N N N -40.130 15.150 -8.305 10.696 -2.003 0.749 H20 981 55 981 H21 H21 H 0 1 N N N -35.599 9.540 -14.773 2.480 2.983 -0.350 H21 981 56 981 H22 H22 H 0 1 N N N -39.667 11.859 -10.201 7.749 -0.264 1.914 H22 981 57 981 H23 H23 H 0 1 N N N -40.469 13.080 -8.523 8.532 -3.071 1.005 H23 981 58 # 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 981 CLAE CAD SING N N 1 981 CAC CAD DOUB Y N 2 981 CAC CAB SING Y N 3 981 CLAA CAB SING N N 4 981 CAD CAL SING Y N 5 981 CAB CAJ DOUB Y N 6 981 CAL CAM SING N N 7 981 CAL CAK DOUB Y N 8 981 CAN CAM DOUB N N 9 981 CAN CAO SING N N 10 981 CAP NAQ DOUB Y N 11 981 CAP CAO SING Y N 12 981 CAJ CAK SING Y N 13 981 CAM CAX SING N N 14 981 NAQ CBB SING Y N 15 981 CAO CAZ DOUB Y N 16 981 CBB NBA DOUB Y N 17 981 CBB NBC SING N N 18 981 CAZ NBA SING Y N 19 981 CAZ NAY SING N N 20 981 CAX OBG DOUB N N 21 981 CAX NAY SING N N 22 981 NBC CBD SING N N 23 981 NAY CBH SING N N 24 981 CBE CBD DOUB Y N 25 981 CBE CBF SING Y N 26 981 CBD CAR SING Y N 27 981 CBI CBH SING N N 28 981 CBF CAT DOUB Y N 29 981 CAR CAS DOUB Y N 30 981 CAT CAS SING Y N 31 981 CAT NAU SING N N 32 981 CAS FAF SING N N 33 981 CAV NAU SING N N 34 981 CAV CAW SING N N 35 981 NAU CAG SING N N 36 981 CAG CAH SING N N 37 981 CAW NAI SING N N 38 981 CAH NAI SING N N 39 981 CAC H1 SING N N 40 981 CAG H2 SING N N 41 981 CAH H3 SING N N 42 981 CAJ H4 SING N N 43 981 CAK H5 SING N N 44 981 CAN H6 SING N N 45 981 CAP H7 SING N N 46 981 CAR H8 SING N N 47 981 CAV H9 SING N N 48 981 CAV H10 SING N N 49 981 CAW H11 SING N N 50 981 CAW H12 SING N N 51 981 CBE H13 SING N N 52 981 CBF H14 SING N N 53 981 CBH H15 SING N N 54 981 CBH H16 SING N N 55 981 CBI H17 SING N N 56 981 CBI H18 SING N N 57 981 CBI H19 SING N N 58 981 NAI H20 SING N N 59 981 NBC H21 SING N N 60 981 CAG H22 SING N N 61 981 CAH H23 SING N N 62 # 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 981 SMILES ACDLabs 12.01 "c1(ccc(c(c1)Cl)C=2C(=O)N(c3c(C=2)cnc(n3)Nc5cc(F)c(N4CCNCC4)cc5)CC)Cl" 981 InChI InChI 1.03 "InChI=1S/C25H23Cl2FN6O/c1-2-34-23-15(11-19(24(34)35)18-5-3-16(26)12-20(18)27)14-30-25(32-23)31-17-4-6-22(21(28)13-17)33-9-7-29-8-10-33/h3-6,11-14,29H,2,7-10H2,1H3,(H,30,31,32)" 981 InChIKey InChI 1.03 DHKFOIHIUYFSOF-UHFFFAOYSA-N 981 SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)C(=Cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc12)c5ccc(Cl)cc5Cl" 981 SMILES CACTVS 3.385 "CCN1C(=O)C(=Cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc12)c5ccc(Cl)cc5Cl" 981 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2c(cnc(n2)Nc3ccc(c(c3)F)N4CCNCC4)C=C(C1=O)c5ccc(cc5Cl)Cl" 981 SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2c(cnc(n2)Nc3ccc(c(c3)F)N4CCNCC4)C=C(C1=O)c5ccc(cc5Cl)Cl" # 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 981 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one" 981 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(2,4-dichlorophenyl)-8-ethyl-2-[(3-fluoranyl-4-piperazin-1-yl-phenyl)amino]pyrido[2,3-d]pyrimidin-7-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 981 "Create component" 2017-04-06 RCSB 981 "Initial release" 2017-10-18 RCSB #