data_4FQ # _chem_comp.id 4FQ _chem_comp.name "4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H25 N5 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2019-11-22 _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 623.657 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4YOH _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 4FQ CAA C1 C 0 1 N N N 30.616 1.101 -47.465 6.655 -3.704 -0.391 CAA 4FQ 1 4FQ CBN C2 C 0 1 N N N 29.935 -0.052 -48.220 5.949 -2.629 -1.220 CBN 4FQ 2 4FQ CAB C3 C 0 1 N N N 30.791 -0.518 -49.444 4.780 -3.257 -1.982 CAB 4FQ 3 4FQ CBA C4 C 0 1 N N N 28.601 0.469 -48.728 5.430 -1.550 -0.305 CBA 4FQ 4 4FQ OAD O1 O 0 1 N N N 28.701 1.025 -50.012 4.298 -1.616 0.132 OAD 4FQ 5 4FQ CBJ C5 C 0 1 Y N N 27.243 0.358 -48.008 6.259 -0.462 0.045 CBJ 4FQ 6 4FQ CBL C6 C 0 1 Y N N 26.940 -0.489 -46.989 7.106 -0.375 1.172 CBL 4FQ 7 4FQ CAR C7 C 0 1 Y N N 27.589 -1.455 -46.190 7.384 -1.256 2.223 CAR 4FQ 8 4FQ CAM C8 C 0 1 Y N N 26.856 -2.123 -45.182 8.272 -0.881 3.191 CAM 4FQ 9 4FQ CAN C9 C 0 1 Y N N 25.496 -1.830 -44.976 8.886 0.376 3.111 CAN 4FQ 10 4FQ CAT C10 C 0 1 Y N N 24.847 -0.894 -45.784 8.600 1.210 2.085 CAT 4FQ 11 4FQ NBO N1 N 0 1 Y N N 25.545 -0.266 -46.749 7.716 0.844 1.116 NBO 4FQ 12 4FQ NAZ N2 N 0 1 Y N N 25.090 0.692 -47.639 7.256 1.506 -0.029 NAZ 4FQ 13 4FQ CBG C11 C 0 1 Y N N 26.134 1.043 -48.406 6.406 0.747 -0.666 CBG 4FQ 14 4FQ CAW C12 C 0 1 N N N 26.084 2.069 -49.523 5.697 1.104 -1.947 CAW 4FQ 15 4FQ CBB C13 C 0 1 Y N N 25.024 3.088 -49.280 4.396 1.794 -1.625 CBB 4FQ 16 4FQ CAU C14 C 0 1 Y N N 23.802 2.837 -49.857 3.246 1.050 -1.459 CAU 4FQ 17 4FQ CAO C15 C 0 1 Y N N 25.292 4.216 -48.518 4.359 3.170 -1.491 CAO 4FQ 18 4FQ CAL C16 C 0 1 Y N N 24.296 5.165 -48.353 3.169 3.812 -1.195 CAL 4FQ 19 4FQ CAP C17 C 0 1 Y N N 23.044 4.943 -48.954 2.011 3.083 -1.031 CAP 4FQ 20 4FQ CBC C18 C 0 1 Y N N 22.794 3.772 -49.687 2.041 1.691 -1.161 CBC 4FQ 21 4FQ NAX N3 N 0 1 N N N 21.527 3.462 -50.321 0.897 0.961 -0.994 NAX 4FQ 22 4FQ NAY N4 N 0 1 N N N 20.371 3.983 -49.771 -0.213 1.556 -0.719 NAY 4FQ 23 4FQ CBE C19 C 0 1 Y N N 19.094 3.624 -50.269 -1.353 0.829 -0.553 CBE 4FQ 24 4FQ CAQ C20 C 0 1 Y N N 18.029 4.476 -49.996 -1.314 -0.573 -0.684 CAQ 4FQ 25 4FQ CAS C21 C 0 1 Y N N 16.745 4.244 -50.424 -2.436 -1.318 -0.524 CAS 4FQ 26 4FQ CBK C22 C 0 1 Y N N 16.490 3.076 -51.200 -3.664 -0.696 -0.222 CBK 4FQ 27 4FQ CBI C23 C 0 1 Y N N 15.221 2.777 -51.676 -4.833 -1.454 -0.052 CBI 4FQ 28 4FQ SBQ S1 S 0 1 N N N 13.868 3.879 -51.345 -4.777 -3.207 -0.218 SBQ 4FQ 29 4FQ OAK O2 O 0 1 N N N 14.276 5.086 -52.105 -3.769 -3.487 -1.179 OAK 4FQ 30 4FQ OAH O3 O 0 1 N N N 13.725 4.037 -49.832 -4.277 -3.769 1.105 OAH 4FQ 31 4FQ OAG O4 O 0 1 N N N 12.740 3.226 -52.017 -6.123 -3.640 -0.355 OAG 4FQ 32 4FQ CAV C24 C 0 1 Y N N 14.966 1.636 -52.404 -6.011 -0.834 0.241 CAV 4FQ 33 4FQ CBH C25 C 0 1 Y N N 15.971 0.744 -52.709 -6.082 0.547 0.376 CBH 4FQ 34 4FQ SBP S2 S 0 1 N N N 15.543 -0.711 -53.671 -7.625 1.309 0.756 SBP 4FQ 35 4FQ OAJ O5 O 0 1 N N N 14.073 -0.750 -53.786 -7.594 2.598 0.160 OAJ 4FQ 36 4FQ OAF O6 O 0 1 N N N 16.350 -0.442 -54.937 -8.629 0.345 0.470 OAF 4FQ 37 4FQ OAE O7 O 0 1 N N N 16.061 -1.876 -52.823 -7.659 1.531 2.261 OAE 4FQ 38 4FQ CBD C26 C 0 1 Y N N 17.282 0.969 -52.281 -4.955 1.329 0.217 CBD 4FQ 39 4FQ NAC N5 N 0 1 N N N 18.349 0.047 -52.628 -5.034 2.711 0.355 NAC 4FQ 40 4FQ CBM C27 C 0 1 Y N N 17.560 2.155 -51.506 -3.722 0.714 -0.086 CBM 4FQ 41 4FQ CBF C28 C 0 1 Y N N 18.855 2.473 -51.056 -2.552 1.475 -0.249 CBF 4FQ 42 4FQ OAI O8 O 0 1 N N N 19.874 1.569 -51.352 -2.588 2.824 -0.118 OAI 4FQ 43 4FQ H1 H1 H 0 1 N N N 29.989 1.403 -46.613 5.949 -4.138 0.318 H1 4FQ 44 4FQ H2 H2 H 0 1 N N N 31.598 0.769 -47.098 7.030 -4.485 -1.053 H2 4FQ 45 4FQ H3 H3 H 0 1 N N N 30.748 1.956 -48.144 7.487 -3.257 0.151 H3 4FQ 46 4FQ H4 H4 H 0 1 N N N 29.775 -0.901 -47.539 6.654 -2.196 -1.929 H4 4FQ 47 4FQ H5 H5 H 0 1 N N N 31.761 -0.898 -49.090 4.075 -3.691 -1.273 H5 4FQ 48 4FQ H6 H6 H 0 1 N N N 30.258 -1.316 -49.981 4.277 -2.491 -2.572 H6 4FQ 49 4FQ H7 H7 H 0 1 N N N 30.956 0.333 -50.121 5.156 -4.038 -2.644 H7 4FQ 50 4FQ H10 H10 H 0 1 N N N 28.633 -1.681 -46.347 6.902 -2.221 2.269 H10 4FQ 51 4FQ H11 H11 H 0 1 N N N 27.344 -2.864 -44.566 8.499 -1.547 4.010 H11 4FQ 52 4FQ H12 H12 H 0 1 N N N 24.951 -2.331 -44.190 9.589 0.680 3.871 H12 4FQ 53 4FQ H13 H13 H 0 1 N N N 23.799 -0.677 -45.637 9.079 2.177 2.034 H13 4FQ 54 4FQ H14 H14 H 0 1 N N N 25.874 1.554 -50.472 6.326 1.772 -2.536 H14 4FQ 55 4FQ H15 H15 H 0 1 N N N 27.059 2.575 -49.588 5.496 0.197 -2.516 H15 4FQ 56 4FQ H16 H16 H 0 1 N N N 23.632 1.936 -50.427 3.277 -0.024 -1.560 H16 4FQ 57 4FQ H17 H17 H 0 1 N N N 26.261 4.352 -48.061 5.264 3.747 -1.617 H17 4FQ 58 4FQ H18 H18 H 0 1 N N N 24.478 6.058 -47.774 3.148 4.887 -1.092 H18 4FQ 59 4FQ H19 H19 H 0 1 N N N 22.264 5.683 -48.850 1.083 3.585 -0.800 H19 4FQ 60 4FQ H20 H20 H 0 1 N N N 18.222 5.367 -49.417 -0.379 -1.061 -0.915 H20 4FQ 61 4FQ H21 H21 H 0 1 N N N 15.948 4.930 -50.179 -2.388 -2.392 -0.628 H21 4FQ 62 4FQ H22 H22 H 0 1 N N N 13.960 1.437 -52.742 -6.905 -1.427 0.369 H22 4FQ 63 4FQ H23 H23 H 0 1 N N N 19.210 0.371 -52.236 -5.680 3.102 0.966 H23 4FQ 64 4FQ H24 H24 H 0 1 N N N 18.137 -0.860 -52.264 -4.444 3.285 -0.159 H24 4FQ 65 4FQ H25 H25 H 0 1 N N N 20.695 1.890 -50.999 -2.427 3.136 0.783 H25 4FQ 66 4FQ H8 H8 H 0 1 N N N 12.894 3.672 -49.552 -4.208 -4.733 1.123 H8 4FQ 67 4FQ H9 H9 H 0 1 N N N 15.329 -2.406 -52.531 -8.472 1.949 2.579 H9 4FQ 68 # # 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 4FQ OAF SBP DOUB N N 1 4FQ OAJ SBP DOUB N N 2 4FQ SBP OAE SING N N 3 4FQ SBP CBH SING N N 4 4FQ CBH CAV DOUB Y N 5 4FQ CBH CBD SING Y N 6 4FQ NAC CBD SING N N 7 4FQ CAV CBI SING Y N 8 4FQ CBD CBM DOUB Y N 9 4FQ OAK SBQ DOUB N N 10 4FQ OAG SBQ DOUB N N 11 4FQ CBI SBQ SING N N 12 4FQ CBI CBK DOUB Y N 13 4FQ CBM CBK SING Y N 14 4FQ CBM CBF SING Y N 15 4FQ OAI CBF SING N N 16 4FQ SBQ OAH SING N N 17 4FQ CBK CAS SING Y N 18 4FQ CBF CBE DOUB Y N 19 4FQ CAS CAQ DOUB Y N 20 4FQ NAX NAY DOUB N N 21 4FQ NAX CBC SING N N 22 4FQ CBE CAQ SING Y N 23 4FQ CBE NAY SING N N 24 4FQ OAD CBA DOUB N N 25 4FQ CAU CBC DOUB Y N 26 4FQ CAU CBB SING Y N 27 4FQ CBC CAP SING Y N 28 4FQ CAW CBB SING N N 29 4FQ CAW CBG SING N N 30 4FQ CAB CBN SING N N 31 4FQ CBB CAO DOUB Y N 32 4FQ CAP CAL DOUB Y N 33 4FQ CBA CBN SING N N 34 4FQ CBA CBJ SING N N 35 4FQ CAO CAL SING Y N 36 4FQ CBG CBJ SING Y N 37 4FQ CBG NAZ DOUB Y N 38 4FQ CBN CAA SING N N 39 4FQ CBJ CBL DOUB Y N 40 4FQ NAZ NBO SING Y N 41 4FQ CBL NBO SING Y N 42 4FQ CBL CAR SING Y N 43 4FQ NBO CAT SING Y N 44 4FQ CAR CAM DOUB Y N 45 4FQ CAT CAN DOUB Y N 46 4FQ CAM CAN SING Y N 47 4FQ CAA H1 SING N N 48 4FQ CAA H2 SING N N 49 4FQ CAA H3 SING N N 50 4FQ CBN H4 SING N N 51 4FQ CAB H5 SING N N 52 4FQ CAB H6 SING N N 53 4FQ CAB H7 SING N N 54 4FQ CAR H10 SING N N 55 4FQ CAM H11 SING N N 56 4FQ CAN H12 SING N N 57 4FQ CAT H13 SING N N 58 4FQ CAW H14 SING N N 59 4FQ CAW H15 SING N N 60 4FQ CAU H16 SING N N 61 4FQ CAO H17 SING N N 62 4FQ CAL H18 SING N N 63 4FQ CAP H19 SING N N 64 4FQ CAQ H20 SING N N 65 4FQ CAS H21 SING N N 66 4FQ CAV H22 SING N N 67 4FQ NAC H23 SING N N 68 4FQ NAC H24 SING N N 69 4FQ OAI H25 SING N N 70 4FQ OAH H8 SING N N 71 4FQ OAE H9 SING N N 72 # # 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 4FQ SMILES ACDLabs 12.01 "CC(C)C(c2c1n(cccc1)nc2Cc3cccc(c3)\N=N\c5ccc4c(S(O)(=O)=O)cc(c(c4c5O)N)S(O)(=O)=O)=O" 4FQ InChI InChI 1.03 "InChI=1S/C28H25N5O8S2/c1-15(2)27(34)25-20(32-33-11-4-3-8-21(25)33)13-16-6-5-7-17(12-16)30-31-19-10-9-18-22(42(36,37)38)14-23(43(39,40)41)26(29)24(18)28(19)35/h3-12,14-15,35H,13,29H2,1-2H3,(H,36,37,38)(H,39,40,41)/b31-30+" 4FQ InChIKey InChI 1.03 DDUSPQQMFMSMNK-NVQSTNCTSA-N 4FQ SMILES_CANONICAL CACTVS 3.385 "CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c(cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)nn5ccccc15" 4FQ SMILES CACTVS 3.385 "CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c(cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)nn5ccccc15" 4FQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)/N=N/c4ccc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O)O" 4FQ SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)N=Nc4ccc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O)O" # # 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 4FQ "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid" 4FQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-azanyl-6-[(E)-[3-[[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl]phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4FQ "Create component" 2015-03-17 RCSB 4FQ "Other modification" 2015-03-17 RCSB 4FQ "Initial release" 2019-11-27 RCSB ##