data_1CG # _chem_comp.id 1CG _chem_comp.name "[(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 F N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-05 _chem_comp.pdbx_modified_date 2012-12-21 _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 483.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1CG _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 4I8N _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 1CG C4 C4 C 0 1 Y N N -13.556 36.602 32.297 -2.683 2.751 0.575 C4 1CG 1 1CG C5 C5 C 0 1 Y N N -12.338 37.138 31.894 -1.609 2.099 1.166 C5 1CG 2 1CG C6 C6 C 0 1 Y N N -11.463 36.304 31.213 -0.330 2.626 1.048 C6 1CG 3 1CG C13 C13 C 0 1 Y N N -12.555 39.296 35.288 -2.534 -1.015 -0.385 C13 1CG 4 1CG C15 C15 C 0 1 Y N N -11.100 42.199 35.462 1.174 -1.867 -0.287 C15 1CG 5 1CG C17 C17 C 0 1 Y N N -9.624 44.073 35.908 3.276 -1.227 -1.240 C17 1CG 6 1CG C20 C20 C 0 1 Y N N -10.836 41.754 36.744 1.787 -2.082 0.933 C20 1CG 7 1CG C22 C22 C 0 1 N N N -8.084 44.172 39.175 5.872 -0.252 -0.584 C22 1CG 8 1CG C28 C28 C 0 1 Y N N -13.865 38.542 36.897 -4.593 -1.635 -0.157 C28 1CG 9 1CG O26 O26 O 0 1 N N N -6.120 44.714 40.208 7.959 0.878 -1.231 O26 1CG 10 1CG C23 C23 C 0 1 N N N -7.153 45.117 39.743 7.356 -0.097 -0.526 C23 1CG 11 1CG O25 O25 O 0 1 N N N -7.381 46.398 39.735 8.018 -0.849 0.157 O25 1CG 12 1CG O24 O24 O 0 1 N N N -8.391 43.255 39.869 5.209 0.501 -1.267 O24 1CG 13 1CG N21 N21 N 0 1 N N N -8.516 44.361 37.928 5.268 -1.228 0.123 N21 1CG 14 1CG C18 C18 C 0 1 Y N N -9.356 43.622 37.176 3.895 -1.442 -0.015 C18 1CG 15 1CG C16 C16 C 0 1 Y N N -10.487 43.375 35.085 1.918 -1.439 -1.372 C16 1CG 16 1CG C19 C19 C 0 1 Y N N -9.968 42.451 37.583 3.145 -1.871 1.073 C19 1CG 17 1CG C14 C14 C 0 1 N N N -12.032 41.525 34.463 -0.307 -2.103 -0.437 C14 1CG 18 1CG C12 C12 C 0 1 N N S -11.915 40.018 34.182 -1.065 -0.813 -0.117 C12 1CG 19 1CG S9 S9 S 0 1 N N N -12.805 39.550 32.877 -0.822 -0.387 1.629 S9 1CG 20 1CG O10 O10 O 0 1 N N N -13.188 40.658 32.012 -1.354 -1.401 2.469 O10 1CG 21 1CG O11 O11 O 0 1 N N N -14.057 39.064 33.401 0.487 0.127 1.839 O11 1CG 22 1CG N8 N8 N 0 1 N N N -11.971 38.424 32.112 -1.816 0.914 1.879 N8 1CG 23 1CG C3 C3 C 0 1 Y N N -13.870 35.263 32.029 -2.476 3.918 -0.133 C3 1CG 24 1CG C2 C2 C 0 1 Y N N -12.985 34.433 31.354 -1.200 4.442 -0.250 C2 1CG 25 1CG F7 F7 F 0 1 N N N -13.286 33.143 31.089 -1.000 5.584 -0.942 F7 1CG 26 1CG C1 C1 C 0 1 Y N N -11.777 34.972 30.948 -0.128 3.797 0.344 C1 1CG 27 1CG O30 O30 O 0 1 Y N N -11.863 38.300 35.870 -3.182 -0.575 -1.476 O30 1CG 28 1CG C29 C29 C 0 1 Y N N -12.715 37.843 36.877 -4.478 -0.943 -1.372 C29 1CG 29 1CG C34 C34 C 0 1 Y N N -12.462 36.831 37.759 -5.594 -0.772 -2.177 C34 1CG 30 1CG C33 C33 C 0 1 Y N N -13.429 36.547 38.697 -6.812 -1.282 -1.780 C33 1CG 31 1CG C32 C32 C 0 1 Y N N -14.599 37.255 38.728 -6.930 -1.967 -0.579 C32 1CG 32 1CG C31 C31 C 0 1 Y N N -14.828 38.258 37.822 -5.833 -2.146 0.232 C31 1CG 33 1CG N27 N27 N 0 1 Y N N -13.752 39.428 35.891 -3.353 -1.643 0.403 N27 1CG 34 1CG H1 H1 H 0 1 N N N -14.267 37.224 32.821 -3.679 2.343 0.665 H1 1CG 35 1CG H2 H2 H 0 1 N N N -10.514 36.697 30.880 0.507 2.120 1.508 H2 1CG 36 1CG H3 H3 H 0 1 N N N -9.157 44.979 35.551 3.856 -0.893 -2.088 H3 1CG 37 1CG H4 H4 H 0 1 N N N -11.310 40.852 37.101 1.203 -2.415 1.779 H4 1CG 38 1CG H5 H5 H 0 1 N N N -5.602 45.449 40.515 8.922 0.939 -1.162 H5 1CG 39 1CG H6 H6 H 0 1 N N N -8.161 45.181 37.479 5.787 -1.781 0.727 H6 1CG 40 1CG H7 H7 H 0 1 N N N -10.691 43.769 34.100 1.436 -1.273 -2.324 H7 1CG 41 1CG H8 H8 H 0 1 N N N -9.769 42.068 38.573 3.622 -2.039 2.027 H8 1CG 42 1CG H9 H9 H 0 1 N N N -11.886 42.037 33.501 -0.524 -2.408 -1.461 H9 1CG 43 1CG H10 H10 H 0 1 N N N -13.057 41.700 34.820 -0.620 -2.889 0.250 H10 1CG 44 1CG H11 H11 H 0 1 N N N -10.866 39.720 34.042 -0.688 -0.006 -0.745 H11 1CG 45 1CG H12 H12 H 0 1 N N N -11.106 38.363 32.610 -2.541 0.854 2.520 H12 1CG 46 1CG H13 H13 H 0 1 N N N -14.821 34.868 32.355 -3.311 4.423 -0.598 H13 1CG 47 1CG H14 H14 H 0 1 N N N -11.068 34.353 30.419 0.867 4.207 0.253 H14 1CG 48 1CG H15 H15 H 0 1 N N N -11.537 36.274 37.722 -5.510 -0.240 -3.113 H15 1CG 49 1CG H16 H16 H 0 1 N N N -13.262 35.758 39.415 -7.680 -1.148 -2.408 H16 1CG 50 1CG H17 H17 H 0 1 N N N -15.347 37.022 39.471 -7.890 -2.361 -0.278 H17 1CG 51 1CG H18 H18 H 0 1 N N N -15.754 38.814 37.840 -5.930 -2.679 1.166 H18 1CG 52 # 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 1CG C1 C6 DOUB Y N 1 1CG C1 C2 SING Y N 2 1CG F7 C2 SING N N 3 1CG C6 C5 SING Y N 4 1CG C2 C3 DOUB Y N 5 1CG C5 N8 SING N N 6 1CG C5 C4 DOUB Y N 7 1CG O10 S9 DOUB N N 8 1CG C3 C4 SING Y N 9 1CG N8 S9 SING N N 10 1CG S9 O11 DOUB N N 11 1CG S9 C12 SING N N 12 1CG C12 C14 SING N N 13 1CG C12 C13 SING N N 14 1CG C14 C15 SING N N 15 1CG C16 C15 DOUB Y N 16 1CG C16 C17 SING Y N 17 1CG C13 O30 SING Y N 18 1CG C13 N27 DOUB Y N 19 1CG C15 C20 SING Y N 20 1CG O30 C29 SING Y N 21 1CG N27 C28 SING Y N 22 1CG C17 C18 DOUB Y N 23 1CG C20 C19 DOUB Y N 24 1CG C29 C28 DOUB Y N 25 1CG C29 C34 SING Y N 26 1CG C28 C31 SING Y N 27 1CG C18 C19 SING Y N 28 1CG C18 N21 SING N N 29 1CG C34 C33 DOUB Y N 30 1CG C31 C32 DOUB Y N 31 1CG N21 C22 SING N N 32 1CG C33 C32 SING Y N 33 1CG C22 C23 SING N N 34 1CG C22 O24 DOUB N N 35 1CG O25 C23 DOUB N N 36 1CG C23 O26 SING N N 37 1CG C4 H1 SING N N 38 1CG C6 H2 SING N N 39 1CG C17 H3 SING N N 40 1CG C20 H4 SING N N 41 1CG O26 H5 SING N N 42 1CG N21 H6 SING N N 43 1CG C16 H7 SING N N 44 1CG C19 H8 SING N N 45 1CG C14 H9 SING N N 46 1CG C14 H10 SING N N 47 1CG C12 H11 SING N N 48 1CG N8 H12 SING N N 49 1CG C3 H13 SING N N 50 1CG C1 H14 SING N N 51 1CG C34 H15 SING N N 52 1CG C33 H16 SING N N 53 1CG C32 H17 SING N N 54 1CG C31 H18 SING N N 55 # 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 1CG SMILES ACDLabs 12.01 "O=C(O)C(=O)Nc1ccc(cc1)CC(c2nc3ccccc3o2)S(=O)(=O)Nc4ccc(F)cc4" 1CG InChI InChI 1.03 "InChI=1S/C23H18FN3O6S/c24-15-7-11-17(12-8-15)27-34(31,32)20(22-26-18-3-1-2-4-19(18)33-22)13-14-5-9-16(10-6-14)25-21(28)23(29)30/h1-12,20,27H,13H2,(H,25,28)(H,29,30)/t20-/m0/s1" 1CG InChIKey InChI 1.03 ZSINWSQBKYZRCH-FQEVSTJZSA-N 1CG SMILES_CANONICAL CACTVS 3.370 "OC(=O)C(=O)Nc1ccc(C[C@@H](c2oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1" 1CG SMILES CACTVS 3.370 "OC(=O)C(=O)Nc1ccc(C[CH](c2oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1" 1CG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc(o2)[C@H](Cc3ccc(cc3)NC(=O)C(=O)O)S(=O)(=O)Nc4ccc(cc4)F" 1CG SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc(o2)C(Cc3ccc(cc3)NC(=O)C(=O)O)S(=O)(=O)Nc4ccc(cc4)F" # 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 1CG "SYSTEMATIC NAME" ACDLabs 12.01 "[(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid" 1CG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]phenyl]amino]-2-oxidanylidene-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 1CG "Create component" 2012-12-05 RCSB 1CG "Initial release" 2012-12-21 RCSB #