data_CGE # _chem_comp.id CGE _chem_comp.name Clopidogrel _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C16 H16 Cl N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-07 _chem_comp.pdbx_modified_date 2021-03-13 _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 321.822 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CGE _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 3ME6 _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 CGE C C C 0 1 N N N -19.425 44.735 -1.747 1.104 -1.657 0.515 C CGE 1 CGE N N N 0 1 N N N -17.788 42.934 -2.723 -0.559 0.010 -0.086 N CGE 2 CGE O O O 0 1 N N N -20.498 44.261 -1.366 0.494 -1.862 1.538 O CGE 3 CGE CL1 CL1 CL 0 0 N N N -17.331 45.806 -4.772 3.533 -0.303 -1.621 CL1 CGE 4 CGE CA CA C 0 1 N N S -18.625 44.142 -2.917 0.835 -0.410 -0.286 CA CGE 5 CGE CAA CAA C 0 1 N N N -18.103 46.936 -1.640 2.237 -3.714 0.920 CAA CGE 6 CGE CAD CAD C 0 1 Y N N -20.506 44.110 -6.695 3.459 2.705 1.005 CAD CGE 7 CGE CAE CAE C 0 1 Y N N -21.081 43.317 -5.702 2.201 2.584 1.565 CAE CGE 8 CGE CAF CAF C 0 1 Y N N -13.279 43.153 -3.454 -5.192 -0.768 0.050 CAF CGE 9 CGE CAG CAG C 0 1 Y N N -19.367 44.884 -6.463 3.868 1.819 0.026 CAG CGE 10 CGE CAH CAH C 0 1 Y N N -20.488 43.297 -4.447 1.352 1.576 1.147 CAH CGE 11 CGE CAI CAI C 0 1 Y N N -14.168 43.428 -2.430 -4.026 -1.399 -0.066 CAI CGE 12 CGE CAJ CAJ C 0 1 N N N -16.881 41.710 -4.602 -2.169 1.829 -0.377 CAJ CGE 13 CGE CAK CAK C 0 1 N N N -17.982 41.699 -3.525 -0.876 1.192 -0.900 CAK CGE 14 CGE CAL CAL C 0 1 N N N -16.687 43.118 -1.772 -1.486 -1.095 -0.365 CAL CGE 15 CGE OAM OAM O 0 1 N N N -18.921 45.924 -1.033 2.026 -2.538 0.096 OAM CGE 16 CGE SAN SAN S 0 1 Y N N -14.121 42.339 -4.726 -4.933 0.969 -0.032 SAN CGE 17 CGE CAP CAP C 0 1 Y N N -18.794 44.857 -5.203 3.019 0.810 -0.392 CAP CGE 18 CGE CAQ CAQ C 0 1 Y N N -15.476 42.993 -2.656 -2.912 -0.581 -0.218 CAQ CGE 19 CGE CAR CAR C 0 1 Y N N -15.651 42.326 -3.962 -3.203 0.735 -0.224 CAR CGE 20 CGE CAS CAS C 0 1 Y N N -19.353 44.085 -4.213 1.760 0.689 0.169 CAS CGE 21 CGE HA HA H 0 1 N N N -17.866 44.938 -2.953 1.005 -0.613 -1.343 HA CGE 22 CGE HAA HAA H 0 1 N N N -17.864 47.710 -0.896 3.005 -4.342 0.469 HAA CGE 23 CGE HAAA HAAA H 0 0 N N N -17.171 46.482 -2.008 2.557 -3.408 1.916 HAAA CGE 24 CGE HAAB HAAB H 0 0 N N N -18.647 47.391 -2.481 1.306 -4.277 0.995 HAAB CGE 25 CGE HAD HAD H 0 1 N N N -20.957 44.126 -7.676 4.120 3.496 1.329 HAD CGE 26 CGE HAE HAE H 0 1 N N N -21.966 42.733 -5.905 1.881 3.277 2.329 HAE CGE 27 CGE HAF HAF H 0 1 N N N -12.229 43.406 -3.458 -6.150 -1.249 0.175 HAF CGE 28 CGE HAG HAG H 0 1 N N N -18.942 45.490 -7.249 4.851 1.914 -0.412 HAG CGE 29 CGE HAH HAH H 0 1 N N N -20.897 42.681 -3.660 0.369 1.482 1.585 HAH CGE 30 CGE HAI HAI H 0 1 N N N -13.873 43.940 -1.526 -3.951 -2.476 -0.042 HAI CGE 31 CGE HAJ HAJ H 0 1 N N N -16.665 40.686 -4.940 -1.983 2.299 0.589 HAJ CGE 32 CGE HAJA HAJA H 0 0 N N N -17.200 42.305 -5.471 -2.524 2.576 -1.088 HAJA CGE 33 CGE HAK HAK H 0 1 N N N -17.892 40.806 -2.889 -0.060 1.912 -0.830 HAK CGE 34 CGE HAKA HAKA H 0 0 N N N -18.979 41.693 -3.991 -1.011 0.893 -1.939 HAKA CGE 35 CGE HAL HAL H 0 1 N N N -16.733 44.098 -1.274 -1.330 -1.455 -1.382 HAL CGE 36 CGE HALA HALA H 0 0 N N N -16.697 42.356 -0.979 -1.314 -1.905 0.344 HALA CGE 37 # # 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 CGE C O DOUB N N 1 CGE C CA SING N N 2 CGE C OAM SING N N 3 CGE N CA SING N N 4 CGE N CAK SING N N 5 CGE N CAL SING N N 6 CGE CL1 CAP SING N N 7 CGE CA CAS SING N N 8 CGE CAA OAM SING N N 9 CGE CAD CAE DOUB Y N 10 CGE CAD CAG SING Y N 11 CGE CAE CAH SING Y N 12 CGE CAF CAI DOUB Y N 13 CGE CAF SAN SING Y N 14 CGE CAG CAP DOUB Y N 15 CGE CAH CAS DOUB Y N 16 CGE CAI CAQ SING Y N 17 CGE CAJ CAK SING N N 18 CGE CAJ CAR SING N N 19 CGE CAL CAQ SING N N 20 CGE SAN CAR SING Y N 21 CGE CAP CAS SING Y N 22 CGE CAQ CAR DOUB Y N 23 CGE CA HA SING N N 24 CGE CAA HAA SING N N 25 CGE CAA HAAA SING N N 26 CGE CAA HAAB SING N N 27 CGE CAD HAD SING N N 28 CGE CAE HAE SING N N 29 CGE CAF HAF SING N N 30 CGE CAG HAG SING N N 31 CGE CAH HAH SING N N 32 CGE CAI HAI SING N N 33 CGE CAJ HAJ SING N N 34 CGE CAJ HAJA SING N N 35 CGE CAK HAK SING N N 36 CGE CAK HAKA SING N N 37 CGE CAL HAL SING N N 38 CGE CAL HALA SING N N 39 # # 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 CGE SMILES ACDLabs 12.01 "Clc1ccccc1C(N3CCc2sccc2C3)C(=O)OC" CGE SMILES_CANONICAL CACTVS 3.370 "COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl" CGE SMILES CACTVS 3.370 "COC(=O)[CH](N1CCc2sccc2C1)c3ccccc3Cl" CGE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2" CGE SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2" CGE InChI InChI 1.03 "InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1" CGE InChIKey InChI 1.03 GKTWGGQPFAXNFI-HNNXBMFYSA-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 CGE "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate" CGE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CGE "Create component" 2010-04-07 RCSB CGE "Modify aromatic_flag" 2011-06-04 RCSB CGE "Modify descriptor" 2011-06-04 RCSB CGE "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CGE _pdbx_chem_comp_synonyms.name "methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##