data_IMX # _chem_comp.id IMX _chem_comp.name "[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 352.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IMX _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 3LU6 _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 IMX C1 C1 C 0 1 N N R -4.875 1.503 -23.878 1.667 -0.814 0.935 C1 IMX 1 IMX C2 C2 C 0 1 Y N N -0.972 -1.883 -20.823 -4.325 -0.378 0.363 C2 IMX 2 IMX C3 C3 C 0 1 Y N N -1.567 -0.991 -19.973 -3.722 0.278 -0.728 C3 IMX 3 IMX C4 C4 C 0 1 Y N N -0.156 -2.886 -20.378 -5.722 -0.419 0.463 C4 IMX 4 IMX C5 C5 C 0 1 Y N N -1.364 -1.074 -18.611 -4.525 0.878 -1.694 C5 IMX 5 IMX C6 C6 C 0 1 Y N N 0.055 -2.979 -19.015 -6.489 0.177 -0.497 C6 IMX 6 IMX C7 C7 C 0 1 Y N N -0.539 -2.086 -18.127 -5.895 0.826 -1.575 C7 IMX 7 IMX N8 N8 N 0 1 Y N N -2.315 -0.125 -20.680 -2.360 0.165 -0.574 N8 IMX 8 IMX C9 C9 C 0 1 Y N N -2.201 -0.446 -21.983 -2.101 -0.544 0.583 C9 IMX 9 IMX C10 C10 C 0 1 Y N N -1.370 -1.537 -22.076 -3.278 -0.890 1.167 C10 IMX 10 IMX F11 F11 F 0 1 N N N 0.848 -3.920 -18.535 -7.836 0.137 -0.399 F11 IMX 11 IMX C12 C12 C 0 1 N N N -2.865 0.258 -23.069 -0.763 -0.877 1.097 C12 IMX 12 IMX O13 O13 O 0 1 N N N -2.293 0.383 -24.127 -0.649 -1.508 2.130 O13 IMX 13 IMX N14 N14 N 0 1 N N N -4.125 0.778 -22.850 0.335 -0.483 0.423 N14 IMX 14 IMX C15 C15 C 0 1 N N N -4.053 2.645 -24.510 2.147 0.249 1.946 C15 IMX 15 IMX C16 C16 C 0 1 Y N N -5.086 3.662 -24.827 2.919 1.258 1.122 C16 IMX 16 IMX C17 C17 C 0 1 Y N N -6.265 3.408 -24.180 3.251 0.706 -0.100 C17 IMX 17 IMX C18 C18 C 0 1 N N R -6.151 2.177 -23.318 2.726 -0.711 -0.183 C18 IMX 18 IMX C19 C19 C 0 1 Y N N -4.939 4.741 -25.676 3.300 2.556 1.420 C19 IMX 19 IMX C20 C20 C 0 1 Y N N -6.025 5.590 -25.853 4.011 3.300 0.499 C20 IMX 20 IMX C21 C21 C 0 1 Y N N -7.231 5.352 -25.186 4.344 2.748 -0.724 C21 IMX 21 IMX C22 C22 C 0 1 Y N N -7.360 4.251 -24.343 3.965 1.454 -1.023 C22 IMX 22 IMX C23 C23 C 0 1 N N N -7.360 1.229 -23.369 3.857 -1.711 0.063 C23 IMX 23 IMX C24 C24 C 0 1 N N N -7.424 0.287 -22.186 4.816 -1.681 -1.099 C24 IMX 24 IMX O26 O26 O 0 1 N N N -6.364 0.112 -21.367 5.893 -2.483 -1.102 O26 IMX 25 IMX O25 O25 O 0 1 N N N -8.433 -0.332 -21.937 4.615 -0.936 -2.029 O25 IMX 26 IMX H1 H1 H 0 1 N N N -5.125 0.731 -24.620 1.671 -1.807 1.386 H1 IMX 27 IMX H4 H4 H 0 1 N N N 0.306 -3.579 -21.065 -6.191 -0.921 1.297 H4 IMX 28 IMX H5 H5 H 0 1 N N N -1.833 -0.372 -17.937 -4.073 1.384 -2.534 H5 IMX 29 IMX H7 H7 H 0 1 N N N -0.360 -2.178 -17.066 -6.516 1.293 -2.326 H7 IMX 30 IMX HN8 HN8 H 0 1 N N N -2.860 0.625 -20.304 -1.691 0.523 -1.179 HN8 IMX 31 IMX H10 H10 H 0 1 N N N -1.082 -2.035 -22.990 -3.394 -1.449 2.084 H10 IMX 32 IMX HN14 HN14 H 0 0 N N N -4.544 0.654 -21.950 0.244 0.021 -0.401 HN14 IMX 33 IMX H15 H15 H 0 1 N N N -3.297 3.036 -23.813 1.293 0.727 2.426 H15 IMX 34 IMX H15A H15A H 0 0 N N N -3.520 2.311 -25.413 2.797 -0.206 2.693 H15A IMX 35 IMX H18 H18 H 0 1 N N N -6.109 2.437 -22.250 2.268 -0.888 -1.156 H18 IMX 36 IMX H19 H19 H 0 1 N N N -4.005 4.920 -26.189 3.040 2.987 2.375 H19 IMX 37 IMX H20 H20 H 0 1 N N N -5.937 6.441 -26.512 4.306 4.312 0.734 H20 IMX 38 IMX H21 H21 H 0 1 N N N -8.065 6.024 -25.325 4.899 3.329 -1.446 H21 IMX 39 IMX H22 H22 H 0 1 N N N -8.289 4.056 -23.828 4.225 1.024 -1.978 H22 IMX 40 IMX H23 H23 H 0 1 N N N -8.276 1.838 -23.376 4.386 -1.444 0.978 H23 IMX 41 IMX H23A H23A H 0 0 N N N -7.288 0.627 -24.287 3.440 -2.713 0.164 H23A IMX 42 IMX H26 H26 H 0 1 N N N -6.591 -0.507 -20.683 6.479 -2.428 -1.869 H26 IMX 43 # 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 IMX C1 N14 SING N N 1 IMX C1 C15 SING N N 2 IMX C1 C18 SING N N 3 IMX C2 C3 DOUB Y N 4 IMX C2 C4 SING Y N 5 IMX C2 C10 SING Y N 6 IMX C3 C5 SING Y N 7 IMX C3 N8 SING Y N 8 IMX C4 C6 DOUB Y N 9 IMX C5 C7 DOUB Y N 10 IMX C6 C7 SING Y N 11 IMX C6 F11 SING N N 12 IMX N8 C9 SING Y N 13 IMX C9 C10 DOUB Y N 14 IMX C9 C12 SING N N 15 IMX C12 O13 DOUB N N 16 IMX C12 N14 SING N N 17 IMX C15 C16 SING N N 18 IMX C16 C17 DOUB Y N 19 IMX C16 C19 SING Y N 20 IMX C17 C18 SING N N 21 IMX C17 C22 SING Y N 22 IMX C18 C23 SING N N 23 IMX C19 C20 DOUB Y N 24 IMX C20 C21 SING Y N 25 IMX C21 C22 DOUB Y N 26 IMX C23 C24 SING N N 27 IMX C24 O25 DOUB N N 28 IMX C24 O26 SING N N 29 IMX C1 H1 SING N N 30 IMX C4 H4 SING N N 31 IMX C5 H5 SING N N 32 IMX C7 H7 SING N N 33 IMX N8 HN8 SING N N 34 IMX C10 H10 SING N N 35 IMX N14 HN14 SING N N 36 IMX C15 H15 SING N N 37 IMX C15 H15A SING N N 38 IMX C18 H18 SING N N 39 IMX C19 H19 SING N N 40 IMX C20 H20 SING N N 41 IMX C21 H21 SING N N 42 IMX C22 H22 SING N N 43 IMX C23 H23 SING N N 44 IMX C23 H23A SING N N 45 IMX O26 H26 SING N N 46 # 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 IMX SMILES ACDLabs 12.01 "O=C(O)CC4c1ccccc1CC4NC(=O)c3cc2cc(F)ccc2n3" IMX SMILES_CANONICAL CACTVS 3.370 "OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3" IMX SMILES CACTVS 3.370 "OC(=O)C[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3" IMX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)C[C@H]([C@@H]2CC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F" IMX SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)CC(C2CC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F" IMX InChI InChI 1.03 "InChI=1S/C20H17FN2O3/c21-13-5-6-16-12(7-13)9-18(22-16)20(26)23-17-8-11-3-1-2-4-14(11)15(17)10-19(24)25/h1-7,9,15,17,22H,8,10H2,(H,23,26)(H,24,25)/t15-,17-/m1/s1" IMX InChIKey InChI 1.03 MUKIEMZDXOXEOK-NVXWUHKLSA-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 IMX "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid" IMX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[(1R,2R)-2-[(5-fluoro-1H-indol-2-yl)carbonylamino]-2,3-dihydro-1H-inden-1-yl]ethanoic 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 IMX "Create component" 2010-04-13 PDBJ IMX "Modify aromatic_flag" 2011-06-04 RCSB IMX "Modify descriptor" 2011-06-04 RCSB #