data_CG7 # _chem_comp.id CG7 _chem_comp.name ;5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy}-2-methylbenzoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H18 Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-21 _chem_comp.pdbx_modified_date 2018-04-20 _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 471.892 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CG7 _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 6B1U _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 CG7 OAB O1 O 0 1 N N N -15.673 31.032 -11.160 -5.324 2.608 -2.319 OAB CG7 1 CG7 CAV C1 C 0 1 N N N -14.591 30.921 -11.775 -5.932 2.718 -1.122 CAV CG7 2 CG7 OAC O2 O 0 1 N N N -14.507 30.155 -12.759 -6.522 3.739 -0.832 OAC CG7 3 CG7 CBD C2 C 0 1 Y N N -13.478 31.651 -11.363 -5.881 1.596 -0.162 CBD CG7 4 CG7 CAP C3 C 0 1 Y N N -12.503 31.015 -10.602 -5.323 0.375 -0.540 CAP CG7 5 CG7 CAW C4 C 0 1 Y N N -13.324 32.998 -11.698 -6.387 1.757 1.130 CAW CG7 6 CG7 CAA C5 C 0 1 N N N -14.278 33.673 -12.459 -6.987 3.075 1.546 CAA CG7 7 CG7 CAI C6 C 0 1 Y N N -12.198 33.690 -11.266 -6.338 0.707 2.024 CAI CG7 8 CG7 CAK C7 C 0 1 Y N N -11.226 33.051 -10.506 -5.789 -0.504 1.647 CAK CG7 9 CG7 CAZ C8 C 0 1 Y N N -11.380 31.711 -10.174 -5.279 -0.672 0.366 CAZ CG7 10 CG7 OAU O3 O 0 1 N N N -10.431 31.081 -9.430 -4.735 -1.863 0.002 OAU CG7 11 CG7 CBC C9 C 0 1 Y N N -10.737 31.198 -8.110 -3.387 -1.957 -0.050 CBC CG7 12 CG7 NAR N1 N 0 1 Y N N -9.899 30.953 -7.112 -2.692 -3.100 -0.309 NAR CG7 13 CG7 NAT N2 N 0 1 Y N N -11.915 31.573 -7.633 -2.557 -0.962 0.136 NAT CG7 14 CG7 CBH C10 C 0 1 Y N N -11.813 31.563 -6.305 -1.279 -1.402 0.014 CBH CG7 15 CG7 NAS N3 N 0 1 Y N N -12.713 31.858 -5.353 -0.098 -0.799 0.110 NAS CG7 16 CG7 CBG C11 C 0 1 Y N N -10.571 31.181 -5.985 -1.347 -2.778 -0.273 CBG CG7 17 CG7 CAQ C12 C 0 1 Y N N -10.197 31.086 -4.710 -0.175 -3.500 -0.454 CAQ CG7 18 CG7 CAY C13 C 0 1 Y N N -11.105 31.385 -3.705 1.032 -2.833 -0.341 CAY CG7 19 CG7 CL1 CL1 CL 0 0 N N N -10.647 31.269 -2.046 2.529 -3.686 -0.557 CLAE CG7 20 CG7 CBF C14 C 0 1 Y N N -12.387 31.778 -4.057 1.035 -1.466 -0.055 CBF CG7 21 CG7 CBB C15 C 0 1 Y N N -13.323 32.086 -3.076 2.326 -0.748 0.062 CBB CG7 22 CG7 CAO C16 C 0 1 Y N N -14.582 31.498 -3.109 3.437 -1.395 0.604 CAO CG7 23 CG7 CAM C17 C 0 1 Y N N -15.518 31.806 -2.129 4.637 -0.729 0.712 CAM CG7 24 CG7 CAN C18 C 0 1 Y N N -13.000 32.980 -2.063 2.433 0.572 -0.376 CAN CG7 25 CG7 CAL C19 C 0 1 Y N N -13.936 33.288 -1.082 3.633 1.239 -0.268 CAL CG7 26 CG7 CBA C20 C 0 1 Y N N -15.195 32.700 -1.115 4.742 0.594 0.280 CBA CG7 27 CG7 CBE C21 C 0 1 Y N N -16.132 33.008 -0.135 6.034 1.311 0.397 CBE CG7 28 CG7 CAJ C22 C 0 1 Y N N -16.640 32.006 0.685 6.729 1.308 1.605 CAJ CG7 29 CG7 CAG C23 C 0 1 Y N N -17.576 32.321 1.664 7.931 1.978 1.708 CAG CG7 30 CG7 CAF C24 C 0 1 Y N N -18.008 33.633 1.827 8.450 2.654 0.617 CAF CG7 31 CG7 CAH C25 C 0 1 Y N N -17.504 34.639 1.011 7.768 2.663 -0.585 CAH CG7 32 CG7 CAX C26 C 0 1 Y N N -16.569 34.316 0.036 6.563 1.990 -0.706 CAX CG7 33 CG7 OAD O4 O 0 1 N N N -16.036 35.251 -0.796 5.896 1.993 -1.889 OAD CG7 34 CG7 H1 H1 H 0 1 N N N -16.326 30.472 -11.564 -5.384 3.368 -2.914 H1 CG7 35 CG7 H2 H2 H 0 1 N N N -12.620 29.973 -10.342 -4.926 0.246 -1.536 H2 CG7 36 CG7 H3 H3 H 0 1 N N N -15.028 34.123 -11.792 -8.025 3.123 1.215 H3 CG7 37 CG7 H4 H4 H 0 1 N N N -13.787 34.464 -13.045 -6.948 3.165 2.632 H4 CG7 38 CG7 H5 H5 H 0 1 N N N -14.771 32.965 -13.141 -6.424 3.890 1.093 H5 CG7 39 CG7 H6 H6 H 0 1 N N N -12.078 34.732 -11.523 -6.730 0.832 3.023 H6 CG7 40 CG7 H7 H7 H 0 1 N N N -10.354 33.594 -10.174 -5.753 -1.322 2.351 H7 CG7 41 CG7 H8 H8 H 0 1 N N N -8.948 30.655 -7.190 -3.069 -3.976 -0.486 H8 CG7 42 CG7 H10 H10 H 0 1 N N N -9.192 30.778 -4.460 -0.205 -4.557 -0.677 H10 CG7 43 CG7 H11 H11 H 0 1 N N N -14.833 30.802 -3.896 3.355 -2.418 0.939 H11 CG7 44 CG7 H12 H12 H 0 1 N N N -16.497 31.350 -2.155 5.497 -1.229 1.132 H12 CG7 45 CG7 H13 H13 H 0 1 N N N -12.021 33.436 -2.037 1.574 1.072 -0.800 H13 CG7 46 CG7 H14 H14 H 0 1 N N N -13.685 33.984 -0.295 3.716 2.261 -0.607 H14 CG7 47 CG7 H15 H15 H 0 1 N N N -16.308 30.986 0.562 6.328 0.783 2.458 H15 CG7 48 CG7 H16 H16 H 0 1 N N N -17.970 31.543 2.301 8.469 1.975 2.645 H16 CG7 49 CG7 H17 H17 H 0 1 N N N -18.736 33.870 2.589 9.391 3.176 0.706 H17 CG7 50 CG7 H18 H18 H 0 1 N N N -17.835 35.660 1.134 8.178 3.192 -1.433 H18 CG7 51 CG7 H19 H19 H 0 1 N N N -16.403 36.103 -0.592 5.273 2.727 -1.987 H19 CG7 52 # 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 CG7 OAC CAV DOUB N N 1 CG7 CAA CAW SING N N 2 CG7 CAV CBD SING N N 3 CG7 CAV OAB SING N N 4 CG7 CAW CBD DOUB Y N 5 CG7 CAW CAI SING Y N 6 CG7 CBD CAP SING Y N 7 CG7 CAI CAK DOUB Y N 8 CG7 CAP CAZ DOUB Y N 9 CG7 CAK CAZ SING Y N 10 CG7 CAZ OAU SING N N 11 CG7 OAU CBC SING N N 12 CG7 CBC NAT DOUB Y N 13 CG7 CBC NAR SING Y N 14 CG7 NAT CBH SING Y N 15 CG7 NAR CBG SING Y N 16 CG7 CBH CBG DOUB Y N 17 CG7 CBH NAS SING Y N 18 CG7 CBG CAQ SING Y N 19 CG7 NAS CBF DOUB Y N 20 CG7 CAQ CAY DOUB Y N 21 CG7 CBF CAY SING Y N 22 CG7 CBF CBB SING N N 23 CG7 CAY CL1 SING N N 24 CG7 CAO CBB DOUB Y N 25 CG7 CAO CAM SING Y N 26 CG7 CBB CAN SING Y N 27 CG7 CAM CBA DOUB Y N 28 CG7 CAN CAL DOUB Y N 29 CG7 CBA CAL SING Y N 30 CG7 CBA CBE SING N N 31 CG7 OAD CAX SING N N 32 CG7 CBE CAX DOUB Y N 33 CG7 CBE CAJ SING Y N 34 CG7 CAX CAH SING Y N 35 CG7 CAJ CAG DOUB Y N 36 CG7 CAH CAF DOUB Y N 37 CG7 CAG CAF SING Y N 38 CG7 OAB H1 SING N N 39 CG7 CAP H2 SING N N 40 CG7 CAA H3 SING N N 41 CG7 CAA H4 SING N N 42 CG7 CAA H5 SING N N 43 CG7 CAI H6 SING N N 44 CG7 CAK H7 SING N N 45 CG7 NAR H8 SING N N 46 CG7 CAQ H10 SING N N 47 CG7 CAO H11 SING N N 48 CG7 CAM H12 SING N N 49 CG7 CAN H13 SING N N 50 CG7 CAL H14 SING N N 51 CG7 CAJ H15 SING N N 52 CG7 CAG H16 SING N N 53 CG7 CAF H17 SING N N 54 CG7 CAH H18 SING N N 55 CG7 OAD H19 SING N N 56 # 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 CG7 SMILES ACDLabs 12.01 "OC(c1cc(ccc1C)Oc2nc3c(n2)cc(Cl)c(n3)c4ccc(cc4)c5c(cccc5)O)=O" CG7 InChI InChI 1.03 "InChI=1S/C26H18ClN3O4/c1-14-6-11-17(12-19(14)25(32)33)34-26-28-21-13-20(27)23(29-24(21)30-26)16-9-7-15(8-10-16)18-4-2-3-5-22(18)31/h2-13,31H,1H3,(H,32,33)(H,28,29,30)" CG7 InChIKey InChI 1.03 MEZQZPGDJJEQPZ-UHFFFAOYSA-N CG7 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(Oc2[nH]c3cc(Cl)c(nc3n2)c4ccc(cc4)c5ccccc5O)cc1C(O)=O" CG7 SMILES CACTVS 3.385 "Cc1ccc(Oc2[nH]c3cc(Cl)c(nc3n2)c4ccc(cc4)c5ccccc5O)cc1C(O)=O" CG7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(nc3n2)c4ccc(cc4)c5ccccc5O)Cl" CG7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(nc3n2)c4ccc(cc4)c5ccccc5O)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 CG7 "SYSTEMATIC NAME" ACDLabs 12.01 ;5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy}-2-methylbenzoic acid ; CG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[[6-chloranyl-5-[4-(2-hydroxyphenyl)phenyl]-1~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methyl-benzoic 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 CG7 "Create component" 2017-09-21 RCSB CG7 "Initial release" 2018-04-25 RCSB #