data_G30 # _chem_comp.id G30 _chem_comp.name "(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 F2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-03 _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 241.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G30 _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 3G30 _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 G30 F11 F11 F 0 1 N N N 29.086 41.131 96.928 -3.484 -2.348 0.449 F11 G30 1 G30 C11 C11 C 0 1 Y N N 28.264 41.123 95.854 -3.009 -1.097 0.266 C11 G30 2 G30 C12 C12 C 0 1 Y N N 28.817 41.006 94.578 -3.759 -0.006 0.670 C12 G30 3 G30 C13 C13 C 0 1 Y N N 28.013 41.002 93.445 -3.275 1.276 0.484 C13 G30 4 G30 C14 C14 C 0 1 Y N N 26.626 41.107 93.582 -2.040 1.472 -0.107 C14 G30 5 G30 F14 F14 F 0 1 N N N 25.839 41.091 92.497 -1.568 2.724 -0.288 F14 G30 6 G30 C10 C10 C 0 1 Y N N 26.873 41.234 96.035 -1.770 -0.908 -0.321 C10 G30 7 G30 C9 C9 C 0 1 Y N N 26.012 41.236 94.928 -1.284 0.377 -0.514 C9 G30 8 G30 N5 N5 N 0 1 N N N 24.659 41.323 94.996 -0.033 0.572 -1.113 N5 G30 9 G30 C4 C4 C 0 1 N N N 23.954 42.092 95.833 0.962 -0.310 -0.896 C4 G30 10 G30 O15 O15 O 0 1 N N N 24.347 42.312 96.977 0.757 -1.307 -0.237 O15 G30 11 G30 C3 C3 C 0 1 N N R 22.667 42.755 95.337 2.332 -0.057 -1.473 C3 G30 12 G30 C1 C1 C 0 1 N N S 21.545 42.045 94.516 3.476 0.201 -0.490 C1 G30 13 G30 C2 C2 C 0 1 N N N 21.475 42.101 96.040 3.402 -1.127 -1.247 C2 G30 14 G30 C6 C6 C 0 1 N N N 21.668 40.606 94.040 3.147 0.183 0.980 C6 G30 15 G30 O8 O8 O 0 1 N N N 20.642 39.873 93.964 4.129 0.289 1.889 O8 G30 16 G30 O7 O7 O 0 1 N N N 22.793 40.193 93.683 1.999 0.072 1.342 O7 G30 17 G30 H12 H12 H 0 1 N N N 29.888 40.917 94.470 -4.723 -0.156 1.131 H12 G30 18 G30 H13 H13 H 0 1 N N N 28.457 40.918 92.464 -3.862 2.126 0.799 H13 G30 19 G30 H10 H10 H 0 1 N N N 26.466 41.318 97.032 -1.183 -1.760 -0.632 H10 G30 20 G30 HN5 HN5 H 0 1 N N N 24.138 40.756 94.357 0.116 1.342 -1.684 HN5 G30 21 G30 H3 H3 H 0 1 N N N 23.151 43.724 95.147 2.350 0.481 -2.421 H3 G30 22 G30 H1 H1 H 0 1 N N N 20.991 42.379 93.626 4.247 0.909 -0.791 H1 G30 23 G30 H2 H2 H 0 1 N N N 21.448 41.286 96.778 3.115 -2.013 -0.681 H2 G30 24 G30 H2A H2A H 0 1 N N N 20.726 42.429 96.776 4.125 -1.292 -2.046 H2A G30 25 G30 HO8 HO8 H 0 1 N N N 20.884 39.024 93.612 3.870 0.273 2.820 HO8 G30 26 # 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 G30 C11 F11 SING N N 1 G30 C12 C11 DOUB Y N 2 G30 C11 C10 SING Y N 3 G30 C13 C12 SING Y N 4 G30 C12 H12 SING N N 5 G30 C13 C14 DOUB Y N 6 G30 C13 H13 SING N N 7 G30 F14 C14 SING N N 8 G30 C14 C9 SING Y N 9 G30 C9 C10 DOUB Y N 10 G30 C10 H10 SING N N 11 G30 C9 N5 SING N N 12 G30 N5 C4 SING N N 13 G30 N5 HN5 SING N N 14 G30 C3 C4 SING N N 15 G30 C4 O15 DOUB N N 16 G30 C1 C3 SING N N 17 G30 C3 C2 SING N N 18 G30 C3 H3 SING N N 19 G30 C6 C1 SING N N 20 G30 C1 C2 SING N N 21 G30 C1 H1 SING N N 22 G30 C2 H2 SING N N 23 G30 C2 H2A SING N N 24 G30 O7 C6 DOUB N N 25 G30 O8 C6 SING N N 26 G30 O8 HO8 SING N N 27 # 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 G30 SMILES ACDLabs 10.04 "O=C(Nc1cc(F)ccc1F)C2C(C(=O)O)C2" G30 SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@H]1C[C@H]1C(=O)Nc2cc(F)ccc2F" G30 SMILES CACTVS 3.341 "OC(=O)[CH]1C[CH]1C(=O)Nc2cc(F)ccc2F" G30 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)NC(=O)[C@@H]2C[C@@H]2C(=O)O)F" G30 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)NC(=O)C2CC2C(=O)O)F" G30 InChI InChI 1.03 "InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1" G30 InChIKey InChI 1.03 QTWGHTBKFVANGX-RQJHMYQMSA-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 G30 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid" G30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-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 G30 "Create component" 2009-02-03 RCSB G30 "Modify aromatic_flag" 2011-06-04 RCSB G30 "Modify descriptor" 2011-06-04 RCSB #