data_P88 # _chem_comp.id P88 _chem_comp.name "7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H28 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-18 _chem_comp.pdbx_modified_date 2011-08-26 _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 492.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P88 _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 3P88 _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 P88 C1 C1 C 0 1 N N N 98.354 42.913 141.575 5.324 -3.931 -1.893 C1 P88 1 P88 N1 N1 N 0 1 Y N N 95.305 42.220 144.683 6.607 -0.372 -0.121 N1 P88 2 P88 O1 O1 O 0 1 Y N N 96.043 43.074 143.796 6.484 -1.567 -0.252 O1 P88 3 P88 C2 C2 C 0 1 N N N 96.867 43.244 141.510 4.676 -3.315 -0.651 C2 P88 4 P88 N2 N2 N 0 1 Y N N 87.755 35.138 135.008 -7.367 0.434 -1.540 N2 P88 5 P88 O2 O2 O 0 1 N N N 93.861 39.961 141.408 2.340 -0.831 0.645 O2 P88 6 P88 C3 C3 C 0 1 N N N 96.627 44.743 141.659 5.008 -4.168 0.574 C3 P88 7 P88 O3 O3 O 0 1 N N N 88.530 32.478 132.714 -10.169 0.204 0.584 O3 P88 8 P88 C4 C4 C 0 1 Y N N 96.139 42.509 142.571 5.205 -1.918 -0.449 C4 P88 9 P88 O4 O4 O 0 1 N N N 86.612 33.448 133.118 -10.161 0.671 -1.586 O4 P88 10 P88 C5 C5 C 0 1 Y N N 94.952 41.109 143.978 5.452 0.241 -0.210 C5 P88 11 P88 C6 C6 C 0 1 Y N N 95.429 41.215 142.662 4.482 -0.775 -0.433 C6 P88 12 P88 C7 C7 C 0 1 N N N 95.255 40.212 141.554 2.994 -0.616 -0.608 C7 P88 13 P88 C8 C8 C 0 1 Y N N 93.334 39.122 140.461 0.986 -0.723 0.660 C8 P88 14 P88 C9 C9 C 0 1 Y N N 91.989 39.240 140.143 0.289 -0.921 1.845 C9 P88 15 P88 C10 C10 C 0 1 Y N N 91.406 38.408 139.192 -1.085 -0.812 1.865 C10 P88 16 P88 C11 C11 C 0 1 Y N N 92.151 37.427 138.526 -1.775 -0.503 0.693 C11 P88 17 P88 C12 C12 C 0 1 Y N N 93.508 37.321 138.862 -1.072 -0.305 -0.495 C12 P88 18 P88 C13 C13 C 0 1 Y N N 94.093 38.153 139.814 0.302 -0.411 -0.507 C13 P88 19 P88 C14 C14 C 0 1 Y N N 91.565 36.586 137.561 -3.253 -0.386 0.710 C14 P88 20 P88 C15 C15 C 0 1 Y N N 92.326 35.608 136.900 -3.952 -0.588 1.911 C15 P88 21 P88 C16 C16 C 0 1 Y N N 91.758 34.769 135.944 -5.307 -0.486 1.954 C16 P88 22 P88 C17 C17 C 0 1 Y N N 90.418 34.884 135.623 -6.022 -0.176 0.786 C17 P88 23 P88 C18 C18 C 0 1 Y N N 89.844 34.050 134.671 -7.422 -0.061 0.781 C18 P88 24 P88 C19 C19 C 0 1 Y N N 88.490 34.192 134.371 -8.057 0.247 -0.411 C19 P88 25 P88 C20 C20 C 0 1 Y N N 88.298 35.946 135.932 -6.063 0.340 -1.594 C20 P88 26 P88 C21 C21 C 0 1 Y N N 89.644 35.841 136.259 -5.325 0.031 -0.435 C21 P88 27 P88 C22 C22 C 0 1 Y N N 90.207 36.684 137.214 -3.930 -0.079 -0.458 C22 P88 28 P88 C23 C23 C 0 1 N N N 87.837 33.312 133.340 -9.529 0.371 -0.435 C23 P88 29 P88 C24 C24 C 0 1 Y N N 94.171 39.953 144.510 5.207 1.701 -0.102 C24 P88 30 P88 C25 C25 C 0 1 Y N N 92.806 40.074 144.700 5.512 2.375 1.079 C25 P88 31 P88 C26 C26 C 0 1 Y N N 92.059 39.007 145.182 5.281 3.733 1.174 C26 P88 32 P88 C27 C27 C 0 1 Y N N 92.687 37.802 145.479 4.747 4.423 0.101 C27 P88 33 P88 C28 C28 C 0 1 Y N N 94.059 37.672 145.289 4.443 3.759 -1.073 C28 P88 34 P88 C29 C29 C 0 1 Y N N 94.796 38.747 144.805 4.675 2.402 -1.182 C29 P88 35 P88 CL1 CL1 C 0 1 N N N 91.986 41.617 144.323 6.092 1.624 2.249 CL1 P88 36 P88 CL2 CL2 C 0 1 N N N 96.563 38.547 144.581 4.349 1.681 -2.464 CL2 P88 37 P88 H1 H1 H 0 1 N N N 98.494 41.827 141.465 4.941 -4.941 -2.039 H1 P88 38 P88 H1A H1A H 0 1 N N N 98.881 43.435 140.763 5.087 -3.323 -2.766 H1A P88 39 P88 H1B H1B H 0 1 N N N 98.760 43.238 142.544 6.405 -3.968 -1.758 H1B P88 40 P88 H2 H2 H 0 1 N N N 96.491 42.934 140.524 3.595 -3.278 -0.786 H2 P88 41 P88 H3 H3 H 0 1 N N N 95.548 44.949 141.608 6.089 -4.205 0.709 H3 P88 42 P88 H3A H3A H 0 1 N N N 97.019 45.082 142.629 4.547 -3.729 1.459 H3A P88 43 P88 H3B H3B H 0 1 N N N 97.141 45.279 140.847 4.626 -5.178 0.428 H3B P88 44 P88 HO4 HO4 H 0 1 N N N 86.344 32.842 132.438 -11.125 0.742 -1.552 HO4 P88 45 P88 H7 H7 H 0 1 N N N 95.781 39.279 141.804 2.633 -1.343 -1.336 H7 P88 46 P88 H7A H7A H 0 1 N N N 95.666 40.613 140.615 2.776 0.392 -0.963 H7A P88 47 P88 H9 H9 H 0 1 N N N 91.387 39.987 140.639 0.825 -1.160 2.752 H9 P88 48 P88 H10 H10 H 0 1 N N N 90.357 38.521 138.963 -1.627 -0.966 2.786 H10 P88 49 P88 H12 H12 H 0 1 N N N 94.115 36.575 138.370 -1.604 -0.066 -1.404 H12 P88 50 P88 H13 H13 H 0 1 N N N 95.141 38.045 140.051 0.847 -0.257 -1.427 H13 P88 51 P88 H15 H15 H 0 1 N N N 93.374 35.504 137.138 -3.407 -0.827 2.812 H15 P88 52 P88 H16 H16 H 0 1 N N N 92.367 34.025 135.451 -5.833 -0.645 2.885 H16 P88 53 P88 H18 H18 H 0 1 N N N 90.439 33.301 134.170 -7.991 -0.211 1.687 H18 P88 54 P88 H20 H20 H 0 1 N N N 87.683 36.684 136.426 -5.550 0.500 -2.531 H20 P88 55 P88 H22 H22 H 0 1 N N N 89.589 37.426 137.697 -3.386 0.076 -1.378 H22 P88 56 P88 H26 H26 H 0 1 N N N 90.994 39.113 145.326 5.517 4.256 2.089 H26 P88 57 P88 H27 H27 H 0 1 N N N 92.111 36.970 145.856 4.568 5.485 0.180 H27 P88 58 P88 H28 H28 H 0 1 N N N 94.551 36.738 145.517 4.026 4.303 -1.908 H28 P88 59 P88 HL1 HL1 H 0 1 N N N 91.654 41.610 143.274 7.180 1.628 2.180 HL1 P88 60 P88 HL1A HL1A H 0 0 N N N 91.114 41.740 144.983 5.785 2.105 3.178 HL1A P88 61 P88 HL1B HL1B H 0 0 N N N 92.685 42.452 144.480 5.731 0.595 2.235 HL1B P88 62 P88 HL2 HL2 H 0 1 N N N 97.085 38.830 145.507 3.294 1.404 -2.467 HL2 P88 63 P88 HL2A HL2A H 0 0 N N N 96.786 37.497 144.341 4.555 2.334 -3.311 HL2A P88 64 P88 HL2B HL2B H 0 0 N N N 96.903 39.191 143.757 4.960 0.782 -2.541 HL2B P88 65 # 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 P88 C2 C1 SING N N 1 P88 C1 H1 SING N N 2 P88 C1 H1A SING N N 3 P88 C1 H1B SING N N 4 P88 O1 N1 SING Y N 5 P88 C5 N1 DOUB Y N 6 P88 C4 O1 SING Y N 7 P88 C2 C3 SING N N 8 P88 C2 C4 SING N N 9 P88 C2 H2 SING N N 10 P88 C19 N2 DOUB Y N 11 P88 N2 C20 SING Y N 12 P88 C8 O2 SING N N 13 P88 O2 C7 SING N N 14 P88 C3 H3 SING N N 15 P88 C3 H3A SING N N 16 P88 C3 H3B SING N N 17 P88 O3 C23 DOUB N N 18 P88 C4 C6 DOUB Y N 19 P88 O4 C23 SING N N 20 P88 O4 HO4 SING N N 21 P88 C6 C5 SING Y N 22 P88 C5 C24 SING Y N 23 P88 C7 C6 SING N N 24 P88 C7 H7 SING N N 25 P88 C7 H7A SING N N 26 P88 C13 C8 DOUB Y N 27 P88 C9 C8 SING Y N 28 P88 C10 C9 DOUB Y N 29 P88 C9 H9 SING N N 30 P88 C11 C10 SING Y N 31 P88 C10 H10 SING N N 32 P88 C14 C11 SING Y N 33 P88 C11 C12 DOUB Y N 34 P88 C12 C13 SING Y N 35 P88 C12 H12 SING N N 36 P88 C13 H13 SING N N 37 P88 C15 C14 SING Y N 38 P88 C22 C14 DOUB Y N 39 P88 C16 C15 DOUB Y N 40 P88 C15 H15 SING N N 41 P88 C17 C16 SING Y N 42 P88 C16 H16 SING N N 43 P88 C18 C17 DOUB Y N 44 P88 C17 C21 SING Y N 45 P88 C19 C18 SING Y N 46 P88 C18 H18 SING N N 47 P88 C23 C19 SING N N 48 P88 C20 C21 DOUB Y N 49 P88 C20 H20 SING N N 50 P88 C21 C22 SING Y N 51 P88 C22 H22 SING N N 52 P88 C24 C25 DOUB Y N 53 P88 C24 C29 SING Y N 54 P88 CL1 C25 SING N N 55 P88 C25 C26 SING Y N 56 P88 C26 C27 DOUB Y N 57 P88 C26 H26 SING N N 58 P88 C28 C27 SING Y N 59 P88 C27 H27 SING N N 60 P88 C29 C28 DOUB Y N 61 P88 C28 H28 SING N N 62 P88 CL2 C29 SING N N 63 P88 CL1 HL1 SING N N 64 P88 CL1 HL1A SING N N 65 P88 CL1 HL1B SING N N 66 P88 CL2 HL2 SING N N 67 P88 CL2 HL2A SING N N 68 P88 CL2 HL2B SING N N 69 # 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 P88 SMILES ACDLabs 12.01 "O=C(O)c2ncc1cc(ccc1c2)c5ccc(OCc4c(onc4c3c(cccc3C)C)C(C)C)cc5" P88 SMILES_CANONICAL CACTVS 3.370 "CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3)C(O)=O)c5c(C)cccc5C" P88 SMILES CACTVS 3.370 "CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3)C(O)=O)c5c(C)cccc5C" P88 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cccc(c1c2c(c(on2)C(C)C)COc3ccc(cc3)c4ccc5cc(ncc5c4)C(=O)O)C" P88 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cccc(c1c2c(c(on2)C(C)C)COc3ccc(cc3)c4ccc5cc(ncc5c4)C(=O)O)C" P88 InChI InChI 1.03 "InChI=1S/C31H28N2O4/c1-18(2)30-26(29(33-37-30)28-19(3)6-5-7-20(28)4)17-36-25-12-10-21(11-13-25)22-8-9-23-15-27(31(34)35)32-16-24(23)14-22/h5-16,18H,17H2,1-4H3,(H,34,35)" P88 InChIKey InChI 1.03 DWPOYLMUSLXOEM-UHFFFAOYSA-N # 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 P88 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(4-{[3-(2,6-dimethylphenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid" P88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "7-[4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic 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 P88 "Create component" 2010-10-18 RCSB P88 "Modify aromatic_flag" 2011-06-04 RCSB P88 "Modify descriptor" 2011-06-04 RCSB #