data_G4Q # _chem_comp.id G4Q _chem_comp.name "~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H33 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-28 _chem_comp.pdbx_modified_date 2019-02-15 _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 543.658 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G4Q _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 6HHH _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 G4Q CAL C1 C 0 1 Y N N -6.270 0.841 -14.033 -2.416 -0.805 1.652 CAL G4Q 1 G4Q CAM C2 C 0 1 Y N N -7.593 1.246 -14.000 -1.571 -0.838 2.743 CAM G4Q 2 G4Q CAN C3 C 0 1 Y N N -8.145 1.921 -15.087 -2.085 -0.731 4.023 CAN G4Q 3 G4Q CAO C4 C 0 1 Y N N -7.371 2.189 -16.205 -3.447 -0.591 4.218 CAO G4Q 4 G4Q CAP C5 C 0 1 Y N N -6.040 1.776 -16.239 -4.302 -0.556 3.135 CAP G4Q 5 G4Q CAK C6 C 0 1 Y N N -5.483 1.112 -15.152 -3.789 -0.658 1.842 CAK G4Q 6 G4Q CAH C7 C 0 1 Y N N -4.138 0.720 -15.171 -4.702 -0.621 0.675 CAH G4Q 7 G4Q CAG C8 C 0 1 Y N N -3.712 -0.119 -16.199 -5.828 -1.439 0.637 CAG G4Q 8 G4Q CAD C9 C 0 1 Y N N -2.383 -0.522 -16.215 -6.653 -1.364 -0.486 CAD G4Q 9 G4Q CAC C10 C 0 1 N N N -1.909 -1.357 -17.221 -7.861 -2.186 -0.616 CAC G4Q 10 G4Q OBO O1 O 0 1 N N N -2.651 -1.763 -18.115 -8.175 -2.963 0.267 OBO G4Q 11 G4Q NAB N1 N 0 1 N N N -0.565 -1.745 -17.214 -8.620 -2.070 -1.724 NAB G4Q 12 G4Q CAA C11 C 0 1 N N N 0.257 -1.327 -16.266 -8.302 -1.211 -2.734 CAA G4Q 13 G4Q CAF C12 C 0 1 N N N -0.184 -0.493 -15.250 -7.215 -0.422 -2.698 CAF G4Q 14 G4Q CAE C13 C 0 1 Y N N -1.514 -0.087 -15.219 -6.325 -0.473 -1.536 CAE G4Q 15 G4Q NAJ N2 N 0 1 Y N N -1.941 0.726 -14.239 -5.240 0.288 -1.459 NAJ G4Q 16 G4Q CAI C14 C 0 1 Y N N -3.209 1.154 -14.189 -4.442 0.246 -0.405 CAI G4Q 17 G4Q CAQ C15 C 0 1 Y N N -3.571 1.987 -13.123 -3.247 1.121 -0.362 CAQ G4Q 18 G4Q CAV C16 C 0 1 Y N N -3.251 1.626 -11.816 -2.548 1.410 -1.534 CAV G4Q 19 G4Q CAU C17 C 0 1 Y N N -3.635 2.438 -10.747 -1.436 2.226 -1.488 CAU G4Q 20 G4Q CAR C18 C 0 1 Y N N -4.264 3.180 -13.342 -2.821 1.665 0.849 CAR G4Q 21 G4Q CAS C19 C 0 1 Y N N -4.655 3.982 -12.283 -1.707 2.480 0.883 CAS G4Q 22 G4Q CAT C20 C 0 1 Y N N -4.330 3.621 -10.986 -1.015 2.757 -0.282 CAT G4Q 23 G4Q CAW C21 C 0 1 N N N -4.744 4.448 -9.953 0.201 3.647 -0.239 CAW G4Q 24 G4Q NAX N3 N 0 1 N N N -3.655 4.969 -9.139 1.399 2.828 -0.011 NAX G4Q 25 G4Q CBC C22 C 0 1 N N N -4.309 5.702 -8.047 2.568 3.672 0.274 CBC G4Q 26 G4Q CBB C23 C 0 1 N N N -3.296 6.296 -7.098 3.774 2.782 0.583 CBB G4Q 27 G4Q CAY C24 C 0 1 N N N -2.917 5.935 -9.961 1.658 1.943 -1.155 CAY G4Q 28 G4Q CAZ C25 C 0 1 N N N -1.789 6.568 -9.165 2.864 1.053 -0.846 CAZ G4Q 29 G4Q NBA N4 N 0 1 N N N -2.251 7.044 -7.835 4.033 1.897 -0.562 NBA G4Q 30 G4Q CBD C26 C 0 1 Y N N -1.713 8.146 -7.284 5.174 1.118 -0.344 CBD G4Q 31 G4Q CBI C27 C 0 1 Y N N -1.843 8.384 -5.920 6.388 1.728 -0.059 CBI G4Q 32 G4Q CBH C28 C 0 1 Y N N -1.284 9.530 -5.354 7.514 0.958 0.156 CBH G4Q 33 G4Q CBE C29 C 0 1 Y N N -1.024 9.058 -8.070 5.091 -0.267 -0.408 CBE G4Q 34 G4Q CBF C30 C 0 1 Y N N -0.468 10.200 -7.503 6.217 -1.037 -0.194 CBF G4Q 35 G4Q CBG C31 C 0 1 Y N N -0.582 10.441 -6.136 7.432 -0.426 0.086 CBG G4Q 36 G4Q NBJ N5 N 0 1 N N N -0.050 11.556 -5.616 8.575 -1.207 0.304 NBJ G4Q 37 G4Q CBK C32 C 0 1 N N N 1.283 11.644 -5.409 8.732 -2.371 -0.358 CBK G4Q 38 G4Q OBM O2 O 0 1 N N N 2.094 10.743 -5.638 7.933 -2.697 -1.210 OBM G4Q 39 G4Q CBL C33 C 0 1 N N N 1.755 13.015 -4.880 9.900 -3.268 -0.038 CBL G4Q 40 G4Q CBN C34 C 0 1 N N N 0.766 14.176 -5.091 9.843 -4.515 -0.923 CBN G4Q 41 G4Q H1 H1 H 0 1 N N N -5.846 0.314 -13.191 -2.013 -0.888 0.653 H1 G4Q 42 G4Q H2 H2 H 0 1 N N N -8.199 1.039 -13.130 -0.507 -0.948 2.597 H2 G4Q 43 G4Q H3 H3 H 0 1 N N N -9.178 2.236 -15.058 -1.420 -0.758 4.873 H3 G4Q 44 G4Q H4 H4 H 0 1 N N N -7.797 2.715 -17.046 -3.843 -0.508 5.219 H4 G4Q 45 G4Q H5 H5 H 0 1 N N N -5.439 1.973 -17.114 -5.365 -0.447 3.288 H5 G4Q 46 G4Q H6 H6 H 0 1 N N N -4.399 -0.448 -16.965 -6.056 -2.111 1.451 H6 G4Q 47 G4Q H7 H7 H 0 1 N N N 1.290 -1.641 -16.284 -8.950 -1.163 -3.598 H7 G4Q 48 G4Q H8 H8 H 0 1 N N N 0.502 -0.160 -14.486 -6.999 0.245 -3.519 H8 G4Q 49 G4Q H10 H10 H 0 1 N N N -2.704 0.714 -11.629 -2.876 0.995 -2.476 H10 G4Q 50 G4Q H11 H11 H 0 1 N N N -3.393 2.149 -9.735 -0.894 2.450 -2.395 H11 G4Q 51 G4Q H12 H12 H 0 1 N N N -4.498 3.481 -14.352 -3.361 1.449 1.759 H12 G4Q 52 G4Q H13 H13 H 0 1 N N N -5.213 4.888 -12.468 -1.376 2.901 1.820 H13 G4Q 53 G4Q H14 H14 H 0 1 N N N -5.288 5.299 -10.388 0.298 4.176 -1.186 H14 G4Q 54 G4Q H15 H15 H 0 1 N N N -5.420 3.875 -9.301 0.094 4.368 0.571 H15 G4Q 55 G4Q H17 H17 H 0 1 N N N -4.918 6.513 -8.474 2.788 4.293 -0.595 H17 G4Q 56 G4Q H18 H18 H 0 1 N N N -4.958 5.010 -7.490 2.356 4.309 1.133 H18 G4Q 57 G4Q H19 H19 H 0 1 N N N -3.809 6.981 -6.407 4.649 3.406 0.766 H19 G4Q 58 G4Q H20 H20 H 0 1 N N N -2.822 5.486 -6.525 3.565 2.181 1.468 H20 G4Q 59 G4Q H21 H21 H 0 1 N N N -3.607 6.723 -10.299 0.783 1.319 -1.338 H21 G4Q 60 G4Q H22 H22 H 0 1 N N N -2.495 5.417 -10.835 1.867 2.545 -2.040 H22 G4Q 61 G4Q H23 H23 H 0 1 N N N -0.994 5.822 -9.020 2.645 0.432 0.022 H23 G4Q 62 G4Q H24 H24 H 0 1 N N N -1.391 7.423 -9.730 3.076 0.416 -1.705 H24 G4Q 63 G4Q H25 H25 H 0 1 N N N -2.377 7.681 -5.298 6.452 2.805 -0.005 H25 G4Q 64 G4Q H26 H26 H 0 1 N N N -1.398 9.712 -4.296 8.458 1.433 0.378 H26 G4Q 65 G4Q H27 H27 H 0 1 N N N -0.918 8.880 -9.130 4.146 -0.742 -0.626 H27 G4Q 66 G4Q H28 H28 H 0 1 N N N 0.057 10.907 -8.129 6.153 -2.114 -0.243 H28 G4Q 67 G4Q H29 H29 H 0 1 N N N -0.642 12.327 -5.380 9.254 -0.910 0.930 H29 G4Q 68 G4Q H30 H30 H 0 1 N N N 1.940 12.918 -3.800 10.831 -2.733 -0.223 H30 G4Q 69 G4Q H31 H31 H 0 1 N N N 2.695 13.272 -5.391 9.854 -3.565 1.010 H31 G4Q 70 G4Q H32 H32 H 0 1 N N N 1.195 15.103 -4.681 8.912 -5.050 -0.738 H32 G4Q 71 G4Q H33 H33 H 0 1 N N N 0.576 14.304 -6.167 9.889 -4.218 -1.971 H33 G4Q 72 G4Q H34 H34 H 0 1 N N N -0.179 13.950 -4.576 10.688 -5.163 -0.692 H34 G4Q 73 G4Q H35 H35 H 0 1 N N N -0.221 -2.346 -17.935 -9.417 -2.615 -1.805 H35 G4Q 74 # 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 G4Q OBO CAC DOUB N N 1 G4Q CAC NAB SING N N 2 G4Q CAC CAD SING N N 3 G4Q NAB CAA SING N N 4 G4Q CAA CAF DOUB N N 5 G4Q CAP CAO DOUB Y N 6 G4Q CAP CAK SING Y N 7 G4Q CAD CAG DOUB Y N 8 G4Q CAD CAE SING Y N 9 G4Q CAO CAN SING Y N 10 G4Q CAG CAH SING Y N 11 G4Q CAF CAE SING N N 12 G4Q CAE NAJ DOUB Y N 13 G4Q CAH CAK SING N N 14 G4Q CAH CAI DOUB Y N 15 G4Q CAK CAL DOUB Y N 16 G4Q CAN CAM DOUB Y N 17 G4Q NAJ CAI SING Y N 18 G4Q CAI CAQ SING N N 19 G4Q CAL CAM SING Y N 20 G4Q CAR CAQ DOUB Y N 21 G4Q CAR CAS SING Y N 22 G4Q CAQ CAV SING Y N 23 G4Q CAS CAT DOUB Y N 24 G4Q CAV CAU DOUB Y N 25 G4Q CAT CAU SING Y N 26 G4Q CAT CAW SING N N 27 G4Q CAY CAZ SING N N 28 G4Q CAY NAX SING N N 29 G4Q CAW NAX SING N N 30 G4Q CAZ NBA SING N N 31 G4Q NAX CBC SING N N 32 G4Q CBE CBF DOUB Y N 33 G4Q CBE CBD SING Y N 34 G4Q CBC CBB SING N N 35 G4Q NBA CBD SING N N 36 G4Q NBA CBB SING N N 37 G4Q CBF CBG SING Y N 38 G4Q CBD CBI DOUB Y N 39 G4Q CBG NBJ SING N N 40 G4Q CBG CBH DOUB Y N 41 G4Q CBI CBH SING Y N 42 G4Q OBM CBK DOUB N N 43 G4Q NBJ CBK SING N N 44 G4Q CBK CBL SING N N 45 G4Q CBN CBL SING N N 46 G4Q CAL H1 SING N N 47 G4Q CAM H2 SING N N 48 G4Q CAN H3 SING N N 49 G4Q CAO H4 SING N N 50 G4Q CAP H5 SING N N 51 G4Q CAG H6 SING N N 52 G4Q CAA H7 SING N N 53 G4Q CAF H8 SING N N 54 G4Q CAV H10 SING N N 55 G4Q CAU H11 SING N N 56 G4Q CAR H12 SING N N 57 G4Q CAS H13 SING N N 58 G4Q CAW H14 SING N N 59 G4Q CAW H15 SING N N 60 G4Q CBC H17 SING N N 61 G4Q CBC H18 SING N N 62 G4Q CBB H19 SING N N 63 G4Q CBB H20 SING N N 64 G4Q CAY H21 SING N N 65 G4Q CAY H22 SING N N 66 G4Q CAZ H23 SING N N 67 G4Q CAZ H24 SING N N 68 G4Q CBI H25 SING N N 69 G4Q CBH H26 SING N N 70 G4Q CBE H27 SING N N 71 G4Q CBF H28 SING N N 72 G4Q NBJ H29 SING N N 73 G4Q CBL H30 SING N N 74 G4Q CBL H31 SING N N 75 G4Q CBN H32 SING N N 76 G4Q CBN H33 SING N N 77 G4Q CBN H34 SING N N 78 G4Q NAB H35 SING N N 79 # 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 G4Q InChI InChI 1.03 "InChI=1S/C34H33N5O2/c1-2-32(40)36-27-12-14-28(15-13-27)39-20-18-38(19-21-39)23-24-8-10-26(11-9-24)33-29(25-6-4-3-5-7-25)22-30-31(37-33)16-17-35-34(30)41/h3-17,22H,2,18-21,23H2,1H3,(H,35,41)(H,36,40)" G4Q InChIKey InChI 1.03 QCTYKYAJKIOMDJ-UHFFFAOYSA-N G4Q SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6" G4Q SMILES CACTVS 3.385 "CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6" G4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6" G4Q SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6" # 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 G4Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G4Q "Create component" 2018-08-28 EBI G4Q "Initial release" 2019-02-20 RCSB #