data_82M # _chem_comp.id 82M _chem_comp.name "N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-16 _chem_comp.pdbx_modified_date 2017-03-17 _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 408.878 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 82M _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 5U6E _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 82M C10 C1 C 0 1 N N N 31.032 -17.285 34.360 3.557 2.203 1.629 C10 82M 1 82M N12 N1 N 0 1 N N N 29.728 -15.825 35.834 1.786 1.375 0.160 N12 82M 2 82M C13 C2 C 0 1 N N N 29.802 -15.611 37.262 1.025 2.388 -0.300 C13 82M 3 82M C15 C3 C 0 1 Y N N 28.520 -15.461 38.071 -0.425 2.216 -0.425 C15 82M 4 82M C17 C4 C 0 1 Y N N 26.423 -15.136 38.676 -2.589 2.595 -0.844 C17 82M 5 82M C20 C5 C 0 1 Y N N 26.723 -15.352 41.244 -3.558 0.345 -0.159 C20 82M 6 82M C21 C6 C 0 1 Y N N 25.405 -15.045 41.498 -4.872 0.708 -0.459 C21 82M 7 82M C22 C7 C 0 1 Y N N 24.948 -15.038 42.794 -5.896 -0.200 -0.271 C22 82M 8 82M C26 C8 C 0 1 Y N N 27.598 -15.646 42.279 -3.286 -0.934 0.330 C26 82M 9 82M C01 C9 C 0 1 N N N 31.572 -12.920 30.862 3.880 -3.262 1.330 C01 82M 10 82M C02 C10 C 0 1 Y N N 31.212 -13.318 32.290 4.224 -1.956 0.661 C02 82M 11 82M C03 C11 C 0 1 Y N N 30.677 -12.440 33.276 5.268 -1.819 -0.162 C03 82M 12 82M C04 C12 C 0 1 N N N 30.377 -10.949 33.078 6.242 -2.902 -0.547 C04 82M 13 82M C07 C13 C 0 1 Y N N 30.957 -14.713 34.157 3.909 0.200 0.210 C07 82M 14 82M C09 C14 C 0 1 N N S 30.955 -15.936 35.072 3.236 1.546 0.285 C09 82M 15 82M C16 C15 C 0 1 Y N N 27.251 -15.202 37.595 -1.318 3.164 -0.885 C16 82M 16 82M C18 C16 C 0 1 Y N N 27.197 -15.346 39.798 -2.457 1.310 -0.364 C18 82M 17 82M C23 C17 C 0 1 Y N N 25.809 -15.334 43.828 -5.619 -1.469 0.216 C23 82M 18 82M C25 C18 C 0 1 Y N N 27.136 -15.640 43.582 -4.316 -1.833 0.514 C25 82M 19 82M F27 F1 F 0 1 N N N 23.645 -14.747 43.048 -7.168 0.148 -0.560 F27 82M 20 82M N08 N2 N 0 1 Y N N 31.370 -14.677 32.832 3.516 -0.858 0.835 N08 82M 21 82M N11 N3 N 0 1 N N N 31.826 -18.196 35.166 2.806 3.459 1.752 N11 82M 22 82M N19 N4 N 0 1 Y N N 28.455 -15.529 39.398 -1.136 1.080 -0.111 N19 82M 23 82M O05 O1 O 0 1 N N N 28.996 -10.780 32.891 5.769 -3.574 -1.716 O05 82M 24 82M O14 O2 O 0 1 N N N 30.856 -15.544 37.808 1.542 3.445 -0.611 O14 82M 25 82M S06 S1 S 0 1 Y N N 30.447 -13.248 34.635 5.304 -0.146 -0.716 S06 82M 26 82M CL24 CL1 CL 0 0 N N N 25.159 -15.314 45.481 -6.909 -2.606 0.451 CL24 82M 27 82M H101 H1 H 0 0 N N N 30.019 -17.693 34.231 3.275 1.530 2.439 H101 82M 28 82M H102 H2 H 0 0 N N N 31.504 -17.156 33.375 4.626 2.411 1.685 H102 82M 29 82M H121 H3 H 0 0 N N N 28.841 -15.896 35.378 1.374 0.532 0.407 H121 82M 30 82M H171 H4 H 0 0 N N N 25.359 -14.953 38.657 -3.512 3.075 -1.135 H171 82M 31 82M H211 H5 H 0 0 N N N 24.735 -14.811 40.684 -5.087 1.696 -0.837 H211 82M 32 82M H261 H6 H 0 0 N N N 28.632 -15.878 42.069 -2.271 -1.220 0.563 H261 82M 33 82M H013 H7 H 0 0 N N N 31.959 -13.797 30.323 3.204 -3.831 0.690 H013 82M 34 82M H012 H8 H 0 0 N N N 30.675 -12.541 30.350 4.791 -3.836 1.497 H012 82M 35 82M H011 H9 H 0 0 N N N 32.342 -12.134 30.883 3.394 -3.064 2.286 H011 82M 36 82M H042 H10 H 0 0 N N N 30.917 -10.579 32.194 7.216 -2.458 -0.753 H042 82M 37 82M H041 H11 H 0 0 N N N 30.700 -10.387 33.967 6.333 -3.616 0.271 H041 82M 38 82M H091 H12 H 0 0 N N N 31.814 -15.857 35.754 3.598 2.179 -0.525 H091 82M 39 82M H161 H13 H 0 0 N N N 26.967 -15.075 36.561 -1.075 4.163 -1.215 H161 82M 40 82M H251 H14 H 0 0 N N N 27.803 -15.872 44.399 -4.107 -2.823 0.892 H251 82M 41 82M H111 H15 H 0 0 N N N 31.883 -19.083 34.709 1.816 3.301 1.638 H111 82M 42 82M H112 H16 H 0 0 N N N 32.746 -17.822 35.283 3.002 3.913 2.632 H112 82M 43 82M H191 H18 H 0 0 N N N 29.233 -15.693 40.004 -0.761 0.254 0.232 H191 82M 44 82M H051 H19 H 0 0 N N N 28.803 -9.858 32.768 6.347 -4.286 -2.022 H051 82M 45 # 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 82M C01 C02 SING N N 1 82M C02 N08 SING Y N 2 82M C02 C03 DOUB Y N 3 82M N08 C07 DOUB Y N 4 82M O05 C04 SING N N 5 82M C04 C03 SING N N 6 82M C03 S06 SING Y N 7 82M C07 S06 SING Y N 8 82M C07 C09 SING N N 9 82M C10 C09 SING N N 10 82M C10 N11 SING N N 11 82M C09 N12 SING N N 12 82M N12 C13 SING N N 13 82M C13 O14 DOUB N N 14 82M C13 C15 SING N N 15 82M C16 C15 DOUB Y N 16 82M C16 C17 SING Y N 17 82M C15 N19 SING Y N 18 82M C17 C18 DOUB Y N 19 82M N19 C18 SING Y N 20 82M C18 C20 SING N N 21 82M C20 C21 DOUB Y N 22 82M C20 C26 SING Y N 23 82M C21 C22 SING Y N 24 82M C26 C25 DOUB Y N 25 82M C22 F27 SING N N 26 82M C22 C23 DOUB Y N 27 82M C25 C23 SING Y N 28 82M C23 CL24 SING N N 29 82M C10 H101 SING N N 30 82M C10 H102 SING N N 31 82M N12 H121 SING N N 32 82M C17 H171 SING N N 33 82M C21 H211 SING N N 34 82M C26 H261 SING N N 35 82M C01 H013 SING N N 36 82M C01 H012 SING N N 37 82M C01 H011 SING N N 38 82M C04 H042 SING N N 39 82M C04 H041 SING N N 40 82M C09 H091 SING N N 41 82M C16 H161 SING N N 42 82M C25 H251 SING N N 43 82M N11 H111 SING N N 44 82M N11 H112 SING N N 45 82M N19 H191 SING N N 46 82M O05 H051 SING N N 47 # 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 82M SMILES ACDLabs 12.01 "C(C(NC(=O)c1nc(cc1)c2cc(F)c(Cl)cc2)c3sc(c(C)n3)CO)N" 82M InChI InChI 1.03 "InChI=1S/C18H18ClFN4O2S/c1-9-16(8-25)27-18(22-9)15(7-21)24-17(26)14-5-4-13(23-14)10-2-3-11(19)12(20)6-10/h2-6,15,23,25H,7-8,21H2,1H3,(H,24,26)/t15-/m0/s1" 82M InChIKey InChI 1.03 TYOUIZRAPWQCSE-HNNXBMFYSA-N 82M SMILES_CANONICAL CACTVS 3.385 "Cc1nc(sc1CO)[C@H](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3" 82M SMILES CACTVS 3.385 "Cc1nc(sc1CO)[CH](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3" 82M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(sc(n1)[C@H](CN)NC(=O)c2ccc([nH]2)c3ccc(c(c3)F)Cl)CO" 82M SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(sc(n1)C(CN)NC(=O)c2ccc([nH]2)c3ccc(c(c3)F)Cl)CO" # 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 82M "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide" 82M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 82M "Create component" 2016-12-16 RCSB 82M "Initial release" 2017-03-22 RCSB #