data_8FU # _chem_comp.id 8FU _chem_comp.name "[6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 Cl N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-30 _chem_comp.pdbx_modified_date 2018-02-02 _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 385.851 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8FU _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 5XVA _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 8FU C4 C1 C 0 1 Y N N -6.972 -12.207 18.959 -1.304 -0.702 0.117 C4 8FU 1 8FU C5 C2 C 0 1 Y N N -7.029 -13.603 18.549 -1.884 0.588 0.212 C5 8FU 2 8FU C6 C3 C 0 1 Y N N -6.257 -14.059 17.411 -1.062 1.666 0.628 C6 8FU 3 8FU N1 N1 N 0 1 Y N N -5.445 -13.166 16.723 0.223 1.423 0.914 N1 8FU 4 8FU N3 N2 N 0 1 Y N N -6.211 -11.373 18.299 -0.024 -0.838 0.428 N3 8FU 5 8FU C2 C4 C 0 1 Y N N -5.415 -11.865 17.146 0.712 0.204 0.809 C2 8FU 6 8FU CAA C5 C 0 1 Y N N -7.833 -14.456 19.229 -3.229 0.820 -0.090 CAA 8FU 7 8FU CAB C6 C 0 1 Y N N -7.872 -15.883 18.770 -3.735 2.084 0.019 CAB 8FU 8 8FU CAC C7 C 0 1 Y N N -7.165 -16.311 17.749 -2.929 3.145 0.427 CAC 8FU 9 8FU CAD C8 C 0 1 Y N N -6.288 -15.364 16.996 -1.614 2.951 0.730 CAD 8FU 10 8FU CAM C9 C 0 1 Y N N -7.612 -10.454 20.626 -1.463 -3.055 -0.369 CAM 8FU 11 8FU CAN C10 C 0 1 Y N N -6.919 -9.307 20.164 -0.122 -3.359 -0.087 CAN 8FU 12 8FU CAO C11 C 0 1 Y N N -7.147 -8.304 21.086 0.056 -4.684 -0.296 CAO 8FU 13 8FU CAR C12 C 0 1 N N N -6.627 -6.858 21.070 1.343 -5.446 -0.115 CAR 8FU 14 8FU CAS C13 C 0 1 N N N -4.533 -10.853 16.457 2.143 -0.018 1.136 CAS 8FU 15 8FU CAU C14 C 0 1 N N N -4.203 -8.847 15.091 2.695 2.060 -0.042 CAU 8FU 16 8FU CAV C15 C 0 1 N N R -4.785 -7.431 15.157 3.508 2.122 -1.340 CAV 8FU 17 8FU CAX C16 C 0 1 N N N -6.970 -8.228 15.541 5.250 0.715 -0.409 CAX 8FU 18 8FU CAY C17 C 0 1 N N N -6.563 -9.686 15.552 4.509 0.595 0.927 CAY 8FU 19 8FU CAZ C18 C 0 1 N N N -3.940 -6.548 14.303 3.241 3.453 -2.046 CAZ 8FU 20 8FU NAL N3 N 0 1 N N N -7.738 -11.769 20.065 -2.055 -1.788 -0.282 NAL 8FU 21 8FU NAP N4 N 0 1 Y N N -7.954 -8.820 22.087 -1.125 -5.202 -0.696 NAP 8FU 22 8FU NAQ N5 N 0 1 Y N N -8.234 -10.140 21.796 -2.064 -4.163 -0.735 NAQ 8FU 23 8FU NAT N6 N 0 1 N N N -5.125 -9.790 15.699 3.078 0.845 0.691 NAT 8FU 24 8FU NAW N7 N 0 1 N N N -6.125 -7.484 14.654 4.938 2.012 -1.024 NAW 8FU 25 8FU OBA O1 O 0 1 N N N -3.328 -10.935 16.597 2.472 -0.978 1.805 OBA 8FU 26 8FU CL CL1 CL 0 0 N N N -8.877 -16.997 19.625 -5.405 2.374 -0.357 CL 8FU 27 8FU H1 H1 H 0 1 N N N -8.423 -14.121 20.069 -3.863 0.006 -0.409 H1 8FU 28 8FU H2 H2 H 0 1 N N N -7.218 -17.348 17.453 -3.353 4.135 0.506 H2 8FU 29 8FU H3 H3 H 0 1 N N N -5.699 -15.697 16.154 -1.001 3.783 1.045 H3 8FU 30 8FU H4 H4 H 0 1 N N N -6.327 -9.232 19.264 0.634 -2.660 0.239 H4 8FU 31 8FU H5 H5 H 0 1 N N N -7.344 -6.216 20.538 1.405 -5.818 0.908 H5 8FU 32 8FU H6 H6 H 0 1 N N N -6.510 -6.499 22.103 1.369 -6.286 -0.809 H6 8FU 33 8FU H7 H7 H 0 1 N N N -5.654 -6.824 20.557 2.187 -4.785 -0.313 H7 8FU 34 8FU H8 H8 H 0 1 N N N -4.038 -9.125 14.039 2.910 2.938 0.567 H8 8FU 35 8FU H9 H9 H 0 1 N N N -3.245 -8.873 15.632 1.631 2.026 -0.278 H9 8FU 36 8FU H10 H10 H 0 1 N N N -4.770 -7.076 16.198 3.215 1.299 -1.992 H10 8FU 37 8FU H11 H11 H 0 1 N N N -6.880 -7.818 16.558 6.324 0.643 -0.237 H11 8FU 38 8FU H12 H12 H 0 1 N N N -8.014 -8.145 15.203 4.933 -0.088 -1.074 H12 8FU 39 8FU H13 H13 H 0 1 N N N -7.055 -10.197 16.393 4.644 -0.407 1.332 H13 8FU 40 8FU H14 H14 H 0 1 N N N -6.869 -10.158 14.607 4.898 1.333 1.629 H14 8FU 41 8FU H15 H15 H 0 1 N N N -2.916 -6.520 14.704 3.535 4.276 -1.394 H15 8FU 42 8FU H16 H16 H 0 1 N N N -3.920 -6.941 13.276 3.820 3.497 -2.969 H16 8FU 43 8FU H17 H17 H 0 1 N N N -4.360 -5.531 14.299 2.180 3.535 -2.279 H17 8FU 44 8FU H18 H18 H 0 1 N N N -8.395 -12.403 20.473 -2.993 -1.675 -0.503 H18 8FU 45 8FU H19 H19 H 0 1 N N N -8.280 -8.319 22.888 -1.294 -6.131 -0.916 H19 8FU 46 8FU H20 H20 H 0 1 N N N -6.480 -6.553 14.566 5.503 2.168 -1.845 H20 8FU 47 # 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 8FU CAZ CAV SING N N 1 8FU NAW CAV SING N N 2 8FU NAW CAX SING N N 3 8FU CAU CAV SING N N 4 8FU CAU NAT SING N N 5 8FU CAX CAY SING N N 6 8FU CAY NAT SING N N 7 8FU NAT CAS SING N N 8 8FU CAS OBA DOUB N N 9 8FU CAS C2 SING N N 10 8FU N1 C2 DOUB Y N 11 8FU N1 C6 SING Y N 12 8FU CAD C6 DOUB Y N 13 8FU CAD CAC SING Y N 14 8FU C2 N3 SING Y N 15 8FU C6 C5 SING Y N 16 8FU CAC CAB DOUB Y N 17 8FU N3 C4 DOUB Y N 18 8FU C5 C4 SING Y N 19 8FU C5 CAA DOUB Y N 20 8FU CAB CAA SING Y N 21 8FU CAB CL SING N N 22 8FU C4 NAL SING N N 23 8FU NAL CAM SING N N 24 8FU CAN CAM SING Y N 25 8FU CAN CAO DOUB Y N 26 8FU CAM NAQ DOUB Y N 27 8FU CAR CAO SING N N 28 8FU CAO NAP SING Y N 29 8FU NAQ NAP SING Y N 30 8FU CAA H1 SING N N 31 8FU CAC H2 SING N N 32 8FU CAD H3 SING N N 33 8FU CAN H4 SING N N 34 8FU CAR H5 SING N N 35 8FU CAR H6 SING N N 36 8FU CAR H7 SING N N 37 8FU CAU H8 SING N N 38 8FU CAU H9 SING N N 39 8FU CAV H10 SING N N 40 8FU CAX H11 SING N N 41 8FU CAX H12 SING N N 42 8FU CAY H13 SING N N 43 8FU CAY H14 SING N N 44 8FU CAZ H15 SING N N 45 8FU CAZ H16 SING N N 46 8FU CAZ H17 SING N N 47 8FU NAL H18 SING N N 48 8FU NAP H19 SING N N 49 8FU NAW H20 SING N N 50 # 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 8FU InChI InChI 1.03 "InChI=1S/C18H20ClN7O/c1-10-7-15(25-24-10)22-16-13-8-12(19)3-4-14(13)21-17(23-16)18(27)26-6-5-20-11(2)9-26/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m1/s1" 8FU InChIKey InChI 1.03 WQTMYTFWTYPJST-LLVKDONJSA-N 8FU SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2" 8FU SMILES CACTVS 3.385 "C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2" 8FU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n[nH]1)Nc2c3cc(ccc3nc(n2)C(=O)N4CCN[C@@H](C4)C)Cl" 8FU SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n[nH]1)Nc2c3cc(ccc3nc(n2)C(=O)N4CCNC(C4)C)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 8FU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[6-chloranyl-4-[(5-methyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8FU "Create component" 2017-06-30 PDBJ 8FU "Initial release" 2018-02-07 RCSB #