data_2C0 # _chem_comp.id 2C0 _chem_comp.name baclofen _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3R)-4-amino-3-(4-chlorophenyl)butanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-19 _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 213.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2C0 _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 4MS4 _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 2C0 CL CL CL 0 0 N N N -18.186 18.414 -32.794 -4.567 0.455 0.068 CL 2C0 1 2C0 C8 C8 C 0 1 Y N N -19.692 17.611 -32.291 -2.850 0.223 -0.031 C8 2C0 2 2C0 C7 C7 C 0 1 Y N N -20.899 17.896 -32.947 -2.270 -0.153 -1.229 C7 2C0 3 2C0 C6 C6 C 0 1 Y N N -22.056 17.246 -32.522 -0.902 -0.338 -1.307 C6 2C0 4 2C0 C9 C9 C 0 1 Y N N -19.646 16.761 -31.196 -2.059 0.419 1.088 C9 2C0 5 2C0 C10 C10 C 0 1 Y N N -20.801 16.089 -30.783 -0.692 0.234 1.009 C10 2C0 6 2C0 C5 C5 C 0 1 Y N N -22.017 16.337 -31.458 -0.114 -0.148 -0.187 C5 2C0 7 2C0 C2 C2 C 0 1 N N R -23.254 15.710 -30.926 1.377 -0.350 -0.272 C2 2C0 8 2C0 C1 C1 C 0 1 N N N -24.132 15.111 -32.054 1.799 -1.450 0.704 C1 2C0 9 2C0 N N N 0 1 N N N -23.470 13.930 -32.627 1.208 -2.729 0.286 N 2C0 10 2C0 C3 C3 C 0 1 N N N -24.073 16.817 -30.210 2.090 0.954 0.090 C3 2C0 11 2C0 C4 C4 C 0 1 N N N -23.534 17.231 -28.850 3.574 0.788 -0.113 C4 2C0 12 2C0 O2 O2 O 0 1 N N N -23.004 16.429 -28.074 4.405 1.810 0.143 O2 2C0 13 2C0 O1 O1 O 0 1 N N N -23.699 18.501 -28.473 4.016 -0.266 -0.508 O1 2C0 14 2C0 H1 H1 H 0 1 N N N -20.931 18.603 -33.763 -2.885 -0.303 -2.104 H1 2C0 15 2C0 H2 H2 H 0 1 N N N -22.994 17.446 -33.019 -0.449 -0.632 -2.242 H2 2C0 16 2C0 H3 H3 H 0 1 N N N -18.718 16.618 -30.662 -2.511 0.717 2.023 H3 2C0 17 2C0 H4 H4 H 0 1 N N N -20.764 15.391 -29.960 -0.075 0.387 1.882 H4 2C0 18 2C0 H5 H5 H 0 1 N N N -23.000 14.920 -30.204 1.647 -0.642 -1.287 H5 2C0 19 2C0 H6 H6 H 0 1 N N N -24.279 15.865 -32.841 2.885 -1.536 0.707 H6 2C0 20 2C0 H7 H7 H 0 1 N N N -25.108 14.818 -31.640 1.451 -1.200 1.706 H7 2C0 21 2C0 H8 H8 H 0 1 N N N -24.040 13.547 -33.354 1.472 -3.472 0.915 H8 2C0 22 2C0 H9 H9 H 0 1 N N N -22.583 14.196 -33.004 0.205 -2.657 0.212 H9 2C0 23 2C0 H11 H11 H 0 1 N N N -24.086 17.706 -30.858 1.724 1.758 -0.548 H11 2C0 24 2C0 H12 H12 H 0 1 N N N -25.100 16.448 -30.073 1.892 1.199 1.133 H12 2C0 25 2C0 H13 H13 H 0 1 N N N -22.777 16.873 -27.265 5.349 1.656 -0.002 H13 2C0 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 2C0 C7 C6 DOUB Y N 1 2C0 C7 C8 SING Y N 2 2C0 CL C8 SING N N 3 2C0 N C1 SING N N 4 2C0 C6 C5 SING Y N 5 2C0 C8 C9 DOUB Y N 6 2C0 C1 C2 SING N N 7 2C0 C5 C2 SING N N 8 2C0 C5 C10 DOUB Y N 9 2C0 C9 C10 SING Y N 10 2C0 C2 C3 SING N N 11 2C0 C3 C4 SING N N 12 2C0 C4 O1 DOUB N N 13 2C0 C4 O2 SING N N 14 2C0 C7 H1 SING N N 15 2C0 C6 H2 SING N N 16 2C0 C9 H3 SING N N 17 2C0 C10 H4 SING N N 18 2C0 C2 H5 SING N N 19 2C0 C1 H6 SING N N 20 2C0 C1 H7 SING N N 21 2C0 N H8 SING N N 22 2C0 N H9 SING N N 23 2C0 C3 H11 SING N N 24 2C0 C3 H12 SING N N 25 2C0 O2 H13 SING N N 26 # # 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 2C0 SMILES ACDLabs 12.01 "Clc1ccc(cc1)C(CN)CC(=O)O" 2C0 InChI InChI 1.03 "InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1" 2C0 InChIKey InChI 1.03 KPYSYYIEGFHWSV-QMMMGPOBSA-N 2C0 SMILES_CANONICAL CACTVS 3.385 "NC[C@H](CC(O)=O)c1ccc(Cl)cc1" 2C0 SMILES CACTVS 3.385 "NC[CH](CC(O)=O)c1ccc(Cl)cc1" 2C0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1[C@@H](CC(=O)O)CN)Cl" 2C0 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(CC(=O)O)CN)Cl" # # 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 2C0 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-4-amino-3-(4-chlorophenyl)butanoic acid" 2C0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-4-azanyl-3-(4-chlorophenyl)butanoic 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 2C0 "Create component" 2013-09-19 RCSB 2C0 "Initial release" 2013-12-11 RCSB 2C0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2C0 _pdbx_chem_comp_synonyms.name "(3R)-4-amino-3-(4-chlorophenyl)butanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##