data_FJS # _chem_comp.id FJS _chem_comp.name "N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H23 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-09 _chem_comp.pdbx_modified_date 2016-07-08 _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 493.510 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJS _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 5CF0 _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 FJS C10 C1 C 0 1 Y N N -4.165 -7.248 -23.474 -0.262 2.447 -1.816 C10 FJS 1 FJS C13 C2 C 0 1 Y N N -1.554 -7.924 -24.099 -1.364 1.949 0.683 C13 FJS 2 FJS C15 C3 C 0 1 Y N N -2.084 -11.902 -24.751 2.302 -1.590 0.307 C15 FJS 3 FJS C17 C4 C 0 1 Y N N 0.298 -12.262 -24.895 1.675 -3.398 -1.164 C17 FJS 4 FJS C21 C5 C 0 1 Y N N -3.523 -12.049 -25.172 3.352 -0.801 0.989 C21 FJS 5 FJS C24 C6 C 0 1 N N N -1.610 -6.023 -20.294 -5.697 -0.085 0.512 C24 FJS 6 FJS C28 C7 C 0 1 N N N -3.601 -4.617 -20.027 -8.226 0.388 0.860 C28 FJS 7 FJS N01 N1 N 0 1 Y N N 0.229 -10.282 -20.840 -2.441 -2.489 0.292 N01 FJS 8 FJS O02 O1 O 0 1 Y N N 0.012 -9.303 -20.004 -3.500 -1.920 0.391 O02 FJS 9 FJS C03 C8 C 0 1 Y N N -0.788 -8.390 -20.474 -3.406 -0.594 0.208 C03 FJS 10 FJS C04 C9 C 0 1 Y N N -1.165 -8.793 -21.792 -2.068 -0.330 -0.041 C04 FJS 11 FJS C05 C10 C 0 1 Y N N -0.457 -10.064 -21.956 -1.454 -1.667 0.029 C05 FJS 12 FJS C06 C11 C 0 1 Y N N -0.588 -10.906 -23.152 -0.024 -2.010 -0.158 C06 FJS 13 FJS C07 C12 C 0 1 Y N N -2.043 -8.143 -22.813 -1.418 0.974 -0.313 C07 FJS 14 FJS N08 N2 N 0 1 N N N -1.276 -7.284 -19.733 -4.439 0.327 0.257 N08 FJS 15 FJS C09 C13 C 0 1 Y N N -3.356 -7.825 -22.506 -0.858 1.229 -1.564 C09 FJS 16 FJS C11 C14 C 0 1 Y N N -3.672 -7.009 -24.750 -0.215 3.417 -0.824 C11 FJS 17 FJS C12 C15 C 0 1 Y N N -2.358 -7.343 -25.074 -0.767 3.164 0.424 C12 FJS 18 FJS C14 C16 C 0 1 Y N N -1.871 -11.125 -23.632 0.960 -1.265 0.485 C14 FJS 19 FJS C16 C17 C 0 1 Y N N -0.992 -12.469 -25.394 2.657 -2.663 -0.522 C16 FJS 20 FJS C18 C18 C 0 1 Y N N 0.500 -11.483 -23.768 0.338 -3.076 -0.990 C18 FJS 21 FJS O19 O2 O 0 1 N N N 1.755 -11.321 -23.220 -0.621 -3.796 -1.626 O19 FJS 22 FJS O20 O3 O 0 1 N N N -1.132 -13.175 -26.555 3.965 -2.981 -0.697 O20 FJS 23 FJS O22 O4 O 0 1 N N N -4.493 -6.441 -25.698 0.373 4.616 -1.076 O22 FJS 24 FJS C23 C19 C 0 1 N N N -4.084 -6.443 -27.019 0.387 5.568 -0.011 C23 FJS 25 FJS C25 C20 C 0 1 N N N -2.317 -5.067 -19.391 -6.821 0.917 0.566 C25 FJS 26 FJS O26 O5 O 0 1 N N N -1.132 -5.684 -21.379 -5.924 -1.261 0.698 O26 FJS 27 FJS C27 C21 C 0 1 N N N -2.421 -3.705 -19.998 -7.868 0.865 -0.549 C27 FJS 28 FJS C29 C22 C 0 1 Y N N -6.225 -12.085 -25.705 5.274 0.635 2.359 C29 FJS 29 FJS N30 N3 N 0 1 Y N N -5.483 -11.018 -26.054 4.391 -0.101 2.993 N30 FJS 30 FJS C31 C23 C 0 1 Y N N -4.162 -10.956 -25.757 3.457 -0.802 2.370 C31 FJS 31 FJS C32 C24 C 0 1 Y N N -5.657 -13.191 -25.009 5.263 0.704 0.956 C32 FJS 32 FJS C33 C25 C 0 1 Y N N -4.316 -13.155 -24.699 4.280 -0.031 0.245 C33 FJS 33 FJS C34 C26 C 0 1 Y N N -3.740 -14.247 -23.993 4.252 0.023 -1.153 C34 FJS 34 FJS C35 C27 C 0 1 Y N N -4.532 -15.347 -23.635 5.171 0.782 -1.814 C35 FJS 35 FJS C36 C28 C 0 1 Y N N -5.895 -15.384 -23.957 6.138 1.505 -1.118 C36 FJS 36 FJS C37 C29 C 0 1 Y N N -6.469 -14.316 -24.636 6.195 1.474 0.242 C37 FJS 37 FJS H1 H1 H 0 1 N N N -5.184 -6.983 -23.234 0.172 2.645 -2.785 H1 FJS 38 FJS H2 H2 H 0 1 N N N -0.541 -8.208 -24.341 -1.798 1.755 1.653 H2 FJS 39 FJS H3 H3 H 0 1 N N N 1.144 -12.713 -25.393 1.951 -4.221 -1.807 H3 FJS 40 FJS H4 H4 H 0 1 N N N -4.479 -4.401 -19.401 -8.337 -0.686 1.014 H4 FJS 41 FJS H5 H5 H 0 1 N N N -3.929 -5.062 -20.978 -8.889 1.019 1.452 H5 FJS 42 FJS H6 H6 H 0 1 N N N -1.393 -7.400 -18.747 -4.258 1.268 0.108 H6 FJS 43 FJS H7 H7 H 0 1 N N N -3.747 -8.025 -21.519 -0.891 0.473 -2.335 H7 FJS 44 FJS H8 H8 H 0 1 N N N -1.971 -7.154 -26.064 -0.728 3.921 1.194 H8 FJS 45 FJS H9 H9 H 0 1 N N N -2.714 -10.681 -23.123 0.684 -0.437 1.120 H9 FJS 46 FJS H10 H10 H 0 1 N N N 1.698 -10.757 -22.457 -0.994 -4.511 -1.093 H10 FJS 47 FJS H11 H11 H 0 1 N N N -2.053 -13.240 -26.777 4.385 -2.525 -1.438 H11 FJS 48 FJS H12 H12 H 0 1 N N N -4.849 -5.955 -27.641 0.923 5.152 0.842 H12 FJS 49 FJS H13 H13 H 0 1 N N N -3.134 -5.896 -27.109 0.885 6.479 -0.344 H13 FJS 50 FJS H14 H14 H 0 1 N N N -3.943 -7.480 -27.358 -0.637 5.800 0.282 H14 FJS 51 FJS H15 H15 H 0 1 N N N -2.253 -5.184 -18.299 -6.559 1.897 0.965 H15 FJS 52 FJS H16 H16 H 0 1 N N N -1.881 -3.476 -20.929 -7.743 0.106 -1.321 H16 FJS 53 FJS H17 H17 H 0 1 N N N -2.431 -2.815 -19.351 -8.294 1.811 -0.883 H17 FJS 54 FJS H18 H18 H 0 1 N N N -7.275 -12.103 -25.958 6.014 1.188 2.918 H18 FJS 55 FJS H19 H19 H 0 1 N N N -3.603 -10.058 -25.974 2.761 -1.388 2.952 H19 FJS 56 FJS H20 H20 H 0 1 N N N -2.692 -14.229 -23.733 3.508 -0.533 -1.704 H20 FJS 57 FJS H21 H21 H 0 1 N N N -4.086 -16.176 -23.105 5.150 0.824 -2.893 H21 FJS 58 FJS H22 H22 H 0 1 N N N -6.496 -16.237 -23.679 6.855 2.098 -1.667 H22 FJS 59 FJS H23 H23 H 0 1 N N N -7.520 -14.332 -24.882 6.950 2.040 0.768 H23 FJS 60 # 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 FJS C23 O22 SING N N 1 FJS O20 C16 SING N N 2 FJS N30 C31 DOUB Y N 3 FJS N30 C29 SING Y N 4 FJS C31 C21 SING Y N 5 FJS C29 C32 DOUB Y N 6 FJS O22 C11 SING N N 7 FJS C16 C17 DOUB Y N 8 FJS C16 C15 SING Y N 9 FJS C21 C15 SING N N 10 FJS C21 C33 DOUB Y N 11 FJS C12 C11 DOUB Y N 12 FJS C12 C13 SING Y N 13 FJS C32 C33 SING Y N 14 FJS C32 C37 SING Y N 15 FJS C17 C18 SING Y N 16 FJS C15 C14 DOUB Y N 17 FJS C11 C10 SING Y N 18 FJS C33 C34 SING Y N 19 FJS C37 C36 DOUB Y N 20 FJS C13 C07 DOUB Y N 21 FJS C34 C35 DOUB Y N 22 FJS C36 C35 SING Y N 23 FJS C18 O19 SING N N 24 FJS C18 C06 DOUB Y N 25 FJS C14 C06 SING Y N 26 FJS C10 C09 DOUB Y N 27 FJS C06 C05 SING N N 28 FJS C07 C09 SING Y N 29 FJS C07 C04 SING N N 30 FJS C05 C04 SING Y N 31 FJS C05 N01 DOUB Y N 32 FJS C04 C03 DOUB Y N 33 FJS O26 C24 DOUB N N 34 FJS N01 O02 SING Y N 35 FJS C03 O02 SING Y N 36 FJS C03 N08 SING N N 37 FJS C24 N08 SING N N 38 FJS C24 C25 SING N N 39 FJS C28 C27 SING N N 40 FJS C28 C25 SING N N 41 FJS C27 C25 SING N N 42 FJS C10 H1 SING N N 43 FJS C13 H2 SING N N 44 FJS C17 H3 SING N N 45 FJS C28 H4 SING N N 46 FJS C28 H5 SING N N 47 FJS N08 H6 SING N N 48 FJS C09 H7 SING N N 49 FJS C12 H8 SING N N 50 FJS C14 H9 SING N N 51 FJS O19 H10 SING N N 52 FJS O20 H11 SING N N 53 FJS C23 H12 SING N N 54 FJS C23 H13 SING N N 55 FJS C23 H14 SING N N 56 FJS C25 H15 SING N N 57 FJS C27 H16 SING N N 58 FJS C27 H17 SING N N 59 FJS C29 H18 SING N N 60 FJS C31 H19 SING N N 61 FJS C34 H20 SING N N 62 FJS C35 H21 SING N N 63 FJS C36 H22 SING N N 64 FJS C37 H23 SING N N 65 # 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 FJS SMILES ACDLabs 12.01 "c1cc(ccc1OC)c2c(onc2c5cc(c3c4c(cnc3)cccc4)c(cc5O)O)NC(C6CC6)=O" FJS InChI InChI 1.03 "InChI=1S/C29H23N3O5/c1-36-19-10-8-16(9-11-19)26-27(32-37-29(26)31-28(35)17-6-7-17)22-12-21(24(33)13-25(22)34)23-15-30-14-18-4-2-3-5-20(18)23/h2-5,8-15,17,33-34H,6-7H2,1H3,(H,31,35)" FJS InChIKey InChI 1.03 MNRGCENZNLYERC-UHFFFAOYSA-N FJS SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56" FJS SMILES CACTVS 3.385 "COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56" FJS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)c5cncc6c5cccc6" FJS SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)c5cncc6c5cccc6" # 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 FJS "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide" FJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-[5-isoquinolin-4-yl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJS "Create component" 2015-07-09 PDBJ FJS "Initial release" 2016-07-13 RCSB #