data_885 # _chem_comp.id 885 _chem_comp.name "1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 318.777 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 885 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2GC8 _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 885 C1 C1 C 0 1 N N N -6.674 42.876 111.924 -4.254 1.782 -0.456 C1 885 1 885 C2 C2 C 0 1 Y N N -7.342 43.365 113.183 -3.144 0.824 -0.109 C2 885 2 885 C3 C3 C 0 1 Y N N -8.489 44.183 113.052 -1.858 1.297 0.079 C3 885 3 885 C4 C4 C 0 1 Y N N -9.176 44.687 114.193 -0.838 0.423 0.396 C4 885 4 885 C5 C5 C 0 1 Y N N -8.724 44.386 115.525 -1.103 -0.935 0.528 C5 885 5 885 C6 C6 C 0 1 Y N N -7.555 43.569 115.656 -2.395 -1.408 0.339 C6 885 6 885 C7 C7 C 0 1 Y N N -6.865 43.067 114.509 -3.413 -0.527 0.026 C7 885 7 885 CL CL CL 0 0 N N N -5.457 42.105 114.790 -5.029 -1.116 -0.209 CL 885 8 885 N1 N1 N 0 1 N N N -9.354 44.846 116.678 -0.073 -1.821 0.849 N1 885 9 885 S1 S1 S 0 1 N N N -10.583 45.740 113.873 0.800 1.028 0.634 S1 885 10 885 O1 O1 O 0 1 N N N -10.141 47.092 114.185 1.271 0.409 1.823 O1 885 11 885 O2 O2 O 0 1 N N N -11.088 45.444 112.540 0.731 2.429 0.407 O2 885 12 885 N2 N2 N 0 1 N N N -11.763 45.261 115.037 1.735 0.420 -0.590 N2 885 13 885 C8 C8 C 0 1 N N N -12.391 43.903 114.894 1.846 0.984 -1.948 C8 885 14 885 C9 C9 C 0 1 N N N -13.790 44.196 114.384 2.285 -0.207 -2.837 C9 885 15 885 C10 C10 C 0 1 N N N -14.172 45.436 115.175 3.247 -0.967 -1.886 C10 885 16 885 C11 C11 C 0 1 N N S -12.879 46.253 115.255 2.597 -0.768 -0.501 C11 885 17 885 C12 C12 C 0 1 N N N -12.576 46.956 116.599 3.665 -0.562 0.542 C12 885 18 885 O3 O3 O 0 1 N N N -11.778 46.377 117.395 4.568 -1.527 0.777 O3 885 19 885 O4 O4 O 0 1 N N N -13.168 48.062 116.742 3.708 0.471 1.166 O4 885 20 885 H11A 1H1 H 0 0 N N N -7.427 42.757 111.131 -4.326 1.877 -1.539 H11A 885 21 885 H12 2H1 H 0 1 N N N -5.917 43.607 111.603 -5.197 1.403 -0.061 H12 885 22 885 H13 3H1 H 0 1 N N N -6.190 41.907 112.118 -4.043 2.757 -0.018 H13 885 23 885 H3 H3 H 0 1 N N N -8.851 44.431 112.065 -1.651 2.353 -0.023 H3 885 24 885 H6 H6 H 0 1 N N N -7.187 43.327 116.642 -2.605 -2.462 0.440 H6 885 25 885 HN11 1HN1 H 0 0 N N N -8.678 44.956 117.406 0.803 -1.481 1.089 HN11 885 26 885 HN12 2HN1 H 0 0 N N N -9.789 45.727 116.491 -0.234 -2.778 0.832 HN12 885 27 885 H81 1H8 H 0 1 N N N -12.419 43.372 115.857 0.882 1.369 -2.279 H81 885 28 885 H82 2H8 H 0 1 N N N -11.825 43.247 114.216 2.599 1.772 -1.970 H82 885 29 885 H91 1H9 H 0 1 N N N -13.801 44.381 113.300 1.431 -0.828 -3.107 H91 885 30 885 H92 2H9 H 0 1 N N N -14.489 43.358 114.521 2.810 0.143 -3.726 H92 885 31 885 H101 1H10 H 0 0 N N N -14.968 46.001 114.668 3.290 -2.025 -2.147 H101 885 32 885 H102 2H10 H 0 0 N N N -14.570 45.189 116.170 4.242 -0.523 -1.909 H102 885 33 885 H11 H11 H 0 1 N N N -12.979 47.062 114.516 1.993 -1.640 -0.246 H11 885 34 885 HO3 HO3 H 0 1 N N N -11.665 46.909 118.174 5.254 -1.395 1.446 HO3 885 35 # # 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 885 C1 C2 SING N N 1 885 C1 H11A SING N N 2 885 C1 H12 SING N N 3 885 C1 H13 SING N N 4 885 C2 C3 DOUB Y N 5 885 C2 C7 SING Y N 6 885 C3 C4 SING Y N 7 885 C3 H3 SING N N 8 885 C4 C5 DOUB Y N 9 885 C4 S1 SING N N 10 885 C5 C6 SING Y N 11 885 C5 N1 SING N N 12 885 C6 C7 DOUB Y N 13 885 C6 H6 SING N N 14 885 C7 CL SING N N 15 885 N1 HN11 SING N N 16 885 N1 HN12 SING N N 17 885 S1 O1 DOUB N N 18 885 S1 O2 DOUB N N 19 885 S1 N2 SING N N 20 885 N2 C8 SING N N 21 885 N2 C11 SING N N 22 885 C8 C9 SING N N 23 885 C8 H81 SING N N 24 885 C8 H82 SING N N 25 885 C9 C10 SING N N 26 885 C9 H91 SING N N 27 885 C9 H92 SING N N 28 885 C10 C11 SING N N 29 885 C10 H101 SING N N 30 885 C10 H102 SING N N 31 885 C11 C12 SING N N 32 885 C11 H11 SING N N 33 885 C12 O3 SING N N 34 885 C12 O4 DOUB N N 35 885 O3 HO3 SING N N 36 # # 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 885 SMILES ACDLabs 10.04 "O=C(O)C2N(S(=O)(=O)c1cc(c(Cl)cc1N)C)CCC2" 885 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[C@H]2C(O)=O" 885 SMILES CACTVS 3.341 "Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[CH]2C(O)=O" 885 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(cc1Cl)N)S(=O)(=O)[N@@]2CCC[C@H]2C(=O)O" 885 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(cc1Cl)N)S(=O)(=O)N2CCCC2C(=O)O" 885 InChI InChI 1.03 "InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1" 885 InChIKey InChI 1.03 OWYKAFABUYXQLE-JTQLQIEISA-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 885 "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-L-proline" 885 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S)-1-(2-amino-4-chloro-5-methyl-phenyl)sulfonylpyrrolidine-2-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 885 "Create component" 2006-03-15 RCSB 885 "Modify descriptor" 2011-06-04 RCSB 885 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 885 _pdbx_chem_comp_synonyms.name "1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##