data_U3M # _chem_comp.id U3M _chem_comp.name "3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 376.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U3M _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 5QB2 _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 U3M N N1 N 0 1 Y N N 91.027 247.993 3.344 -6.054 -2.436 0.002 N U3M 1 U3M C C1 C 0 1 Y N N 92.984 246.427 4.574 -6.141 0.329 0.002 C U3M 2 U3M O O1 O 0 1 N N N 97.422 254.927 5.803 1.186 4.615 0.000 O U3M 3 U3M C1 C2 C 0 1 Y N N 91.910 245.853 3.969 -7.284 -0.418 0.004 C1 U3M 4 U3M C10 C3 C 0 1 Y N N 95.783 251.786 5.145 -1.205 1.779 -0.001 C10 U3M 5 U3M C11 C4 C 0 1 Y N N 96.603 252.710 5.768 0.007 2.470 -0.001 C11 U3M 6 U3M C12 C5 C 0 1 N N N 96.673 254.109 5.226 0.015 3.948 0.000 C12 U3M 7 U3M C13 C6 C 0 1 Y N N 95.981 250.319 7.024 -0.009 -0.315 -0.002 C13 U3M 8 U3M C14 C7 C 0 1 Y N N 96.850 251.215 7.655 1.201 0.374 -0.002 C14 U3M 9 U3M C15 C8 C 0 1 Y N N 97.157 252.409 7.005 1.211 1.765 -0.002 C15 U3M 10 U3M C16 C9 C 0 1 Y N N 97.296 251.005 9.054 2.481 -0.377 -0.001 C16 U3M 11 U3M C17 C10 C 0 1 Y N N 96.504 251.444 10.116 2.464 -1.781 -0.006 C17 U3M 12 U3M C18 C11 C 0 1 Y N N 96.920 251.345 11.408 3.623 -2.490 -0.005 C18 U3M 13 U3M C19 C12 C 0 1 Y N N 98.526 250.441 9.340 3.678 0.313 -0.000 C19 U3M 14 U3M C2 C13 C 0 1 Y N N 90.963 246.671 3.374 -7.206 -1.809 0.004 C2 U3M 15 U3M C20 C14 C 0 1 Y N N 98.990 250.333 10.670 4.888 -0.399 0.001 C20 U3M 16 U3M C21 C15 C 0 1 Y N N 98.180 250.797 11.728 4.857 -1.816 0.001 C21 U3M 17 U3M C22 C16 C 0 1 Y N N 100.676 249.777 12.140 7.197 -0.417 0.001 C22 U3M 18 U3M C23 C17 C 0 1 Y N N 99.950 250.220 13.234 7.237 -1.809 0.008 C23 U3M 19 U3M C24 C18 C 0 1 Y N N 98.702 250.721 13.032 6.073 -2.525 0.002 C24 U3M 20 U3M C3 C19 C 0 1 Y N N 92.095 248.586 3.963 -4.897 -1.766 0.000 C3 U3M 21 U3M C4 C20 C 0 1 Y N N 93.106 247.829 4.593 -4.905 -0.348 0.000 C4 U3M 22 U3M C5 C21 C 0 1 Y N N 92.161 249.994 4.020 -3.668 -2.449 -0.001 C5 U3M 23 U3M C6 C22 C 0 1 Y N N 93.189 250.612 4.652 -2.502 -1.752 -0.002 C6 U3M 24 U3M C7 C23 C 0 1 Y N N 94.228 249.891 5.249 -2.500 -0.348 -0.001 C7 U3M 25 U3M C8 C24 C 0 1 Y N N 94.165 248.511 5.234 -3.691 0.354 -0.001 C8 U3M 26 U3M C9 C25 C 0 1 Y N N 95.408 250.610 5.784 -1.212 0.387 -0.002 C9 U3M 27 U3M N1 N2 N 0 1 Y N N 100.242 249.814 10.889 6.063 0.241 0.001 N1 U3M 28 U3M O1 O2 O 0 1 N N N 95.931 254.370 4.240 -1.033 4.561 0.001 O1 U3M 29 U3M H H1 H 0 1 N N N 93.740 245.810 5.038 -6.182 1.408 0.002 H U3M 30 U3M H15 H2 H 0 1 N N N 97.346 255.776 5.384 1.141 5.581 0.001 H15 U3M 31 U3M H1 H3 H 0 1 N N N 91.797 244.779 3.953 -8.248 0.069 0.005 H1 U3M 32 U3M H6 H4 H 0 1 N N N 95.428 251.982 4.144 -2.137 2.324 0.004 H6 U3M 33 U3M H7 H5 H 0 1 N N N 95.748 249.381 7.506 -0.016 -1.395 -0.002 H7 U3M 34 U3M H8 H6 H 0 1 N N N 97.835 253.110 7.470 2.149 2.299 -0.002 H8 U3M 35 U3M H9 H7 H 0 1 N N N 95.535 251.874 9.907 1.519 -2.303 -0.011 H9 U3M 36 U3M H10 H8 H 0 1 N N N 96.275 251.692 12.202 3.596 -3.569 -0.009 H10 U3M 37 U3M H11 H9 H 0 1 N N N 99.143 250.077 8.532 3.684 1.393 -0.001 H11 U3M 38 U3M H2 H10 H 0 1 N N N 90.115 246.198 2.902 -8.118 -2.387 0.005 H2 U3M 39 U3M H12 H11 H 0 1 N N N 101.662 249.374 12.319 8.125 0.136 0.007 H12 U3M 40 U3M H13 H12 H 0 1 N N N 100.368 250.168 14.229 8.187 -2.323 0.017 H13 U3M 41 U3M H14 H13 H 0 1 N N N 98.113 251.060 13.871 6.085 -3.605 -0.001 H14 U3M 42 U3M H3 H14 H 0 1 N N N 91.385 250.585 3.556 -3.650 -3.529 -0.001 H3 U3M 43 U3M H4 H15 H 0 1 N N N 93.206 251.691 4.696 -1.563 -2.285 -0.003 H4 U3M 44 U3M H5 H16 H 0 1 N N N 94.942 247.941 5.723 -3.687 1.434 -0.002 H5 U3M 45 # 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 U3M N C2 DOUB Y N 1 U3M N C3 SING Y N 2 U3M C2 C1 SING Y N 3 U3M C3 C5 DOUB Y N 4 U3M C3 C4 SING Y N 5 U3M C1 C DOUB Y N 6 U3M C5 C6 SING Y N 7 U3M O1 C12 DOUB N N 8 U3M C C4 SING Y N 9 U3M C4 C8 DOUB Y N 10 U3M C6 C7 DOUB Y N 11 U3M C10 C11 DOUB Y N 12 U3M C10 C9 SING Y N 13 U3M C12 C11 SING N N 14 U3M C12 O SING N N 15 U3M C8 C7 SING Y N 16 U3M C7 C9 SING N N 17 U3M C11 C15 SING Y N 18 U3M C9 C13 DOUB Y N 19 U3M C15 C14 DOUB Y N 20 U3M C13 C14 SING Y N 21 U3M C14 C16 SING N N 22 U3M C16 C19 DOUB Y N 23 U3M C16 C17 SING Y N 24 U3M C19 C20 SING Y N 25 U3M C17 C18 DOUB Y N 26 U3M C20 N1 DOUB Y N 27 U3M C20 C21 SING Y N 28 U3M N1 C22 SING Y N 29 U3M C18 C21 SING Y N 30 U3M C21 C24 DOUB Y N 31 U3M C22 C23 DOUB Y N 32 U3M C24 C23 SING Y N 33 U3M C H SING N N 34 U3M O H15 SING N N 35 U3M C1 H1 SING N N 36 U3M C10 H6 SING N N 37 U3M C13 H7 SING N N 38 U3M C15 H8 SING N N 39 U3M C17 H9 SING N N 40 U3M C18 H10 SING N N 41 U3M C19 H11 SING N N 42 U3M C2 H2 SING N N 43 U3M C22 H12 SING N N 44 U3M C23 H13 SING N N 45 U3M C24 H14 SING N N 46 U3M C5 H3 SING N N 47 U3M C6 H4 SING N N 48 U3M C8 H5 SING N N 49 # 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 U3M InChI InChI 1.03 "InChI=1S/C25H16N2O2/c28-25(29)22-13-20(17-7-8-23-19(11-17)4-2-9-26-23)12-21(14-22)18-6-5-16-3-1-10-27-24(16)15-18/h1-15H,(H,28,29)" U3M InChIKey InChI 1.03 OROXLWZECIFWHN-UHFFFAOYSA-N U3M SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4" U3M SMILES CACTVS 3.385 "OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4" U3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5c(c4)cccn5" U3M SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5c(c4)cccn5" # 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 U3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-quinolin-6-yl-5-quinolin-7-yl-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 U3M "Create component" 2017-07-27 RCSB U3M "Initial release" 2018-01-10 RCSB #