data_G9N # _chem_comp.id G9N _chem_comp.name "(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 Cl2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-07 _chem_comp.pdbx_modified_date 2020-03-27 _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 477.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9N _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 6HKQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 G9N C4 C1 C 0 1 Y N N -25.131 12.385 1.196 -5.907 0.639 -0.223 C4 G9N 1 G9N C5 C2 C 0 1 Y N N -24.627 11.948 -0.026 -7.053 1.150 0.356 C5 G9N 2 G9N C6 C3 C 0 1 Y N N -23.292 12.191 -0.366 -7.724 0.421 1.321 C6 G9N 3 G9N C7 C4 C 0 1 N N N -24.844 13.571 3.412 -4.186 -1.160 -0.476 C7 G9N 4 G9N C8 C5 C 0 1 N N N -24.121 12.905 4.584 -2.961 -0.725 0.331 C8 G9N 5 G9N C10 C6 C 0 1 N N N -23.828 10.450 4.417 -0.543 -1.014 0.255 C10 G9N 6 G9N C17 C7 C 0 1 Y N N -27.812 8.200 5.910 0.467 -1.301 -4.098 C17 G9N 7 G9N C20 C8 C 0 1 N N N -21.441 6.552 3.142 2.549 -3.399 0.763 C20 G9N 8 G9N C24 C9 C 0 1 Y N N -24.210 8.621 1.580 3.236 0.817 1.016 C24 G9N 9 G9N C26 C10 C 0 1 Y N N -25.927 7.374 0.397 2.417 3.055 0.752 C26 G9N 10 G9N C28 C11 C 0 1 Y N N -25.290 6.759 2.662 1.061 1.199 0.065 C28 G9N 11 G9N C31 C12 C 0 1 N N N -26.485 7.824 -1.904 3.827 4.833 1.465 C31 G9N 12 G9N O30 O1 O 0 1 N N N -26.740 7.084 -0.684 2.593 4.396 0.892 O30 G9N 13 G9N C27 C13 C 0 1 Y N N -26.061 6.563 1.520 1.241 2.562 0.203 C27 G9N 14 G9N CL CL1 CL 0 0 N N N -27.220 5.286 1.481 -0.005 3.659 -0.306 CL G9N 15 G9N C25 C14 C 0 1 Y N N -24.984 8.409 0.431 3.413 2.180 1.158 C25 G9N 16 G9N C23 C15 C 0 1 Y N N -24.344 7.788 2.700 2.060 0.323 0.467 C23 G9N 17 G9N N13 N1 N 0 1 N N N -23.614 8.008 3.820 1.882 -1.058 0.318 N13 G9N 18 G9N C19 C16 C 0 1 N N N -22.357 7.457 4.077 2.797 -1.913 0.818 C19 G9N 19 G9N O22 O2 O 0 1 N N N -21.874 7.761 5.169 3.819 -1.487 1.313 O22 G9N 20 G9N C11 C17 C 0 1 N N S -24.279 8.988 4.784 0.703 -1.574 -0.381 C11 G9N 21 G9N C14 C18 C 0 1 Y N N -25.834 8.864 4.998 0.757 -1.160 -1.829 C14 G9N 22 G9N C18 C19 C 0 1 Y N N -26.462 8.150 5.968 0.312 -1.889 -2.854 C18 G9N 23 G9N C16 C20 C 0 1 Y N N -28.347 8.977 4.946 1.042 -0.098 -4.083 C16 G9N 24 G9N S15 S1 S 0 1 Y N N -27.039 9.628 4.058 1.424 0.353 -2.427 S15 G9N 25 G9N O12 O3 O 0 1 N N N -22.806 10.626 3.758 -0.460 -0.335 1.256 O12 G9N 26 G9N N9 N2 N 0 1 N N N -24.551 11.498 4.844 -1.750 -1.269 -0.287 N9 G9N 27 G9N C3 C21 C 0 1 Y N N -24.295 13.085 2.074 -5.432 -0.601 0.161 C3 G9N 28 G9N C2 C22 C 0 1 Y N N -22.963 13.343 1.733 -6.100 -1.327 1.129 C2 G9N 29 G9N C1 C23 C 0 1 Y N N -22.461 12.894 0.508 -7.249 -0.819 1.705 C1 G9N 30 G9N H1 H1 H 0 1 N N N -26.158 12.186 1.464 -5.385 1.207 -0.979 H1 G9N 31 G9N H2 H2 H 0 1 N N N -25.269 11.419 -0.714 -7.425 2.119 0.057 H2 G9N 32 G9N H3 H3 H 0 1 N N N -22.903 11.833 -1.308 -8.619 0.821 1.774 H3 G9N 33 G9N H4 H4 H 0 1 N N N -24.709 14.661 3.480 -4.100 -0.787 -1.496 H4 G9N 34 G9N H5 H5 H 0 1 N N N -25.916 13.330 3.468 -4.243 -2.249 -0.491 H5 G9N 35 G9N H6 H6 H 0 1 N N N -23.042 12.903 4.368 -2.904 0.363 0.347 H6 G9N 36 G9N H7 H7 H 0 1 N N N -24.312 13.498 5.490 -3.047 -1.099 1.352 H7 G9N 37 G9N H8 H8 H 0 1 N N N -28.431 7.646 6.601 0.150 -1.783 -5.011 H8 G9N 38 G9N H9 H9 H 0 1 N N N -21.556 5.459 3.190 1.593 -3.626 1.235 H9 G9N 39 G9N H10 H10 H 0 1 N N N -21.289 6.859 2.097 2.526 -3.725 -0.277 H10 G9N 40 G9N H12 H12 H 0 1 N N N -23.502 9.436 1.603 4.014 0.136 1.328 H12 G9N 41 G9N H13 H13 H 0 1 N N N -25.422 6.116 3.519 0.146 0.816 -0.362 H13 G9N 42 G9N H14 H14 H 0 1 N N N -27.193 7.504 -2.683 3.929 4.418 2.467 H14 G9N 43 G9N H15 H15 H 0 1 N N N -26.612 8.900 -1.713 4.656 4.492 0.845 H15 G9N 44 G9N H16 H16 H 0 1 N N N -25.456 7.630 -2.242 3.837 5.921 1.519 H16 G9N 45 G9N H17 H17 H 0 1 N N N -24.853 9.046 -0.431 4.328 2.563 1.584 H17 G9N 46 G9N H18 H18 H 0 1 N N N -23.834 8.786 5.769 0.688 -2.662 -0.315 H18 G9N 47 G9N H19 H19 H 0 1 N N N -25.928 7.590 6.722 -0.136 -2.863 -2.724 H19 G9N 48 G9N H20 H20 H 0 1 N N N -29.398 9.154 4.769 1.243 0.507 -4.956 H20 G9N 49 G9N H21 H21 H 0 1 N N N -25.398 11.333 5.349 -1.817 -1.813 -1.088 H21 G9N 50 G9N H22 H22 H 0 1 N N N -22.325 13.887 2.414 -5.728 -2.296 1.429 H22 G9N 51 G9N H23 H23 H 0 1 N N N -21.434 13.090 0.239 -7.773 -1.388 2.458 H23 G9N 52 G9N CL1 CL2 CL 0 0 N Y N -19.936 7.858 5.183 3.871 -4.261 1.634 CL1 G9N 53 # # 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 G9N C31 O30 SING N N 1 G9N O30 C26 SING N N 2 G9N C6 C5 DOUB Y N 3 G9N C6 C1 SING Y N 4 G9N C5 C4 SING Y N 5 G9N C26 C25 DOUB Y N 6 G9N C26 C27 SING Y N 7 G9N C25 C24 SING Y N 8 G9N C1 C2 DOUB Y N 9 G9N C4 C3 DOUB Y N 10 G9N CL C27 SING N N 11 G9N C27 C28 DOUB Y N 12 G9N C24 C23 DOUB Y N 13 G9N C2 C3 SING Y N 14 G9N C3 C7 SING N N 15 G9N C28 C23 SING Y N 16 G9N C23 N13 SING N N 17 G9N C20 C19 SING N N 18 G9N C7 C8 SING N N 19 G9N O12 C10 DOUB N N 20 G9N N13 C19 SING N N 21 G9N N13 C11 SING N N 22 G9N S15 C16 SING Y N 23 G9N S15 C14 SING Y N 24 G9N C19 O22 DOUB N N 25 G9N C10 C11 SING N N 26 G9N C10 N9 SING N N 27 G9N C8 N9 SING N N 28 G9N C11 C14 SING N N 29 G9N C16 C17 DOUB Y N 30 G9N C14 C18 DOUB Y N 31 G9N C17 C18 SING Y N 32 G9N C4 H1 SING N N 33 G9N C5 H2 SING N N 34 G9N C6 H3 SING N N 35 G9N C7 H4 SING N N 36 G9N C7 H5 SING N N 37 G9N C8 H6 SING N N 38 G9N C8 H7 SING N N 39 G9N C17 H8 SING N N 40 G9N C20 H9 SING N N 41 G9N C20 H10 SING N N 42 G9N C24 H12 SING N N 43 G9N C28 H13 SING N N 44 G9N C31 H14 SING N N 45 G9N C31 H15 SING N N 46 G9N C31 H16 SING N N 47 G9N C25 H17 SING N N 48 G9N C11 H18 SING N N 49 G9N C18 H19 SING N N 50 G9N C16 H20 SING N N 51 G9N N9 H21 SING N N 52 G9N C2 H22 SING N N 53 G9N C1 H23 SING N N 54 G9N C20 CL1 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 G9N InChI InChI 1.03 "InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m1/s1" G9N InChIKey InChI 1.03 UNVKYJSNMVDZJE-JOCHJYFZSA-N G9N SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1Cl)N([C@@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl" G9N SMILES CACTVS 3.385 "COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl" G9N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1Cl)N([C@H](c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl" G9N SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl" # _pdbx_chem_comp_identifier.comp_id G9N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G9N "Create component" 2018-09-07 EBI G9N "Initial release" 2020-04-01 RCSB ##