data_57C # _chem_comp.id 57C _chem_comp.name "4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-06 _chem_comp.pdbx_modified_date 2016-01-15 _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 445.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 57C _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 5D3R _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 57C C15 C1 C 0 1 Y N N 18.149 -4.827 -3.950 1.806 -2.234 1.395 C15 57C 1 57C C14 C2 C 0 1 Y N N 18.214 -3.647 -4.686 2.888 -1.952 0.582 C14 57C 2 57C C12 C3 C 0 1 Y N N 16.846 -4.638 -6.417 1.641 -0.210 -0.488 C12 57C 3 57C C4 C4 C 0 1 Y N N 14.464 -10.640 -7.863 -5.217 0.955 -0.059 C4 57C 4 57C C3 C5 C 0 1 Y N N 15.322 -9.755 -7.220 -4.329 -0.100 0.260 C3 57C 5 57C C11 C6 C 0 1 Y N N 16.771 -5.842 -5.683 0.550 -0.495 0.324 C11 57C 6 57C C16 C7 C 0 1 Y N N 17.432 -5.914 -4.447 0.637 -1.510 1.267 C16 57C 7 57C C13 C8 C 0 1 Y N N 17.570 -3.549 -5.922 2.805 -0.941 -0.359 C13 57C 8 57C C7 C9 C 0 1 Y N N 14.852 -8.407 -7.671 -3.065 0.390 0.129 C7 57C 9 57C C5 C10 C 0 1 Y N N 13.524 -9.850 -8.692 -4.438 2.056 -0.381 C5 57C 10 57C C27 C11 C 0 1 N N N 14.478 -12.134 -7.787 -6.682 0.894 -0.055 C27 57C 11 57C C8 C12 C 0 1 N N N 15.470 -7.106 -7.259 -1.824 -0.360 0.361 C8 57C 12 57C C26 C13 C 0 1 N N N 12.419 -10.338 -9.582 -4.954 3.413 -0.786 C26 57C 13 57C C29 C14 C 0 1 N N N 15.783 -12.811 -7.512 -7.443 1.134 1.223 C29 57C 14 57C C1 C15 C 0 1 N N N 15.836 -10.309 -4.882 -4.826 -2.381 -0.577 C1 57C 15 57C C23 C16 C 0 1 N N N 21.057 -2.451 -6.585 4.268 2.549 0.420 C23 57C 16 57C C25 C17 C 0 1 N N N 20.066 -3.478 -9.090 5.731 -0.078 1.771 C25 57C 17 57C C2 C18 C 0 1 N N N 16.446 -10.064 -6.262 -4.710 -1.500 0.669 C2 57C 18 57C C22 C19 C 0 1 N N N 20.088 -1.350 -6.986 4.852 2.019 -0.812 C22 57C 19 57C C24 C20 C 0 1 N N N 18.927 -2.480 -8.937 6.149 0.152 0.297 C24 57C 20 57C N6 N1 N 0 1 Y N N 13.825 -8.554 -8.519 -3.148 1.710 -0.260 N6 57C 21 57C N10 N2 N 0 1 N N N 16.099 -6.966 -6.084 -0.631 0.244 0.196 N10 57C 22 57C N21 N3 N 0 1 N N N 18.923 -2.013 -7.556 5.104 0.553 -0.600 N21 57C 23 57C O28 O1 O 0 1 N N N 13.471 -12.798 -7.979 -7.281 0.650 -1.082 O28 57C 24 57C O9 O2 O 0 1 N N N 15.382 -6.196 -8.072 -1.874 -1.527 0.703 O9 57C 25 57C O19 O3 O 0 1 N N N 17.557 -1.090 -5.791 4.973 -1.765 -1.436 O19 57C 26 57C O20 O4 O 0 1 N N N 16.555 -2.056 -7.667 3.672 0.057 -2.547 O20 57C 27 57C S18 S1 S 0 1 N N N 17.651 -2.166 -6.740 4.189 -0.580 -1.388 S18 57C 28 57C C6 C21 C 0 1 N N N 16.632 -11.298 -4.052 -5.213 -3.802 -0.162 C6 57C 29 57C C9 C22 C 0 1 N N N 21.432 -2.808 -9.075 4.748 1.026 2.223 C9 57C 30 57C C10 C23 C 0 1 N N N 22.049 -2.826 -7.683 5.142 2.359 1.656 C10 57C 31 57C H1 H1 H 0 1 N N N 18.652 -4.900 -2.997 1.874 -3.024 2.128 H1 57C 32 57C H2 H2 H 0 1 N N N 18.765 -2.803 -4.299 3.800 -2.522 0.681 H2 57C 33 57C H3 H3 H 0 1 N N N 16.340 -4.558 -7.368 1.576 0.579 -1.223 H3 57C 34 57C H4 H4 H 0 1 N N N 17.384 -6.827 -3.872 -0.210 -1.734 1.900 H4 57C 35 57C H5 H5 H 0 1 N N N 12.811 -10.505 -10.596 -5.153 3.420 -1.858 H5 57C 36 57C H6 H6 H 0 1 N N N 12.018 -11.282 -9.184 -5.874 3.628 -0.244 H6 57C 37 57C H7 H7 H 0 1 N N N 11.618 -9.585 -9.618 -4.207 4.170 -0.550 H7 57C 38 57C H8 H8 H 0 1 N N N 15.640 -13.902 -7.522 -7.592 2.204 1.362 H8 57C 39 57C H9 H9 H 0 1 N N N 16.512 -12.530 -8.286 -8.412 0.637 1.168 H9 57C 40 57C H10 H10 H 0 1 N N N 16.157 -12.500 -6.525 -6.877 0.733 2.064 H10 57C 41 57C H11 H11 H 0 1 N N N 15.794 -9.352 -4.342 -5.591 -1.975 -1.239 H11 57C 42 57C H12 H12 H 0 1 N N N 14.817 -10.701 -5.013 -3.869 -2.402 -1.097 H12 57C 43 57C H13 H13 H 0 1 N N N 20.475 -3.347 -6.322 4.085 3.615 0.285 H13 57C 44 57C H14 H14 H 0 1 N N N 21.624 -2.111 -5.706 3.313 2.053 0.592 H14 57C 45 57C H15 H15 H 0 1 N N N 19.944 -4.009 -10.045 5.250 -1.051 1.865 H15 57C 46 57C H16 H16 H 0 1 N N N 20.017 -4.199 -8.261 6.619 -0.053 2.404 H16 57C 47 57C H17 H17 H 0 1 N N N 16.985 -10.962 -6.597 -3.946 -1.906 1.331 H17 57C 48 57C H18 H18 H 0 1 N N N 17.142 -9.214 -6.217 -5.668 -1.479 1.189 H18 57C 49 57C H19 H19 H 0 1 N N N 20.552 -0.688 -7.732 4.158 2.158 -1.640 H19 57C 50 57C H20 H20 H 0 1 N N N 19.796 -0.760 -6.104 5.791 2.529 -1.026 H20 57C 51 57C H21 H21 H 0 1 N N N 19.081 -1.630 -9.618 6.926 0.916 0.279 H21 57C 52 57C H22 H22 H 0 1 N N N 17.969 -2.968 -9.169 6.582 -0.774 -0.082 H22 57C 53 57C H23 H23 H 0 1 N N N 13.346 -7.797 -8.964 -2.392 2.295 -0.427 H23 57C 54 57C H24 H24 H 0 1 N N N 16.076 -7.741 -5.452 -0.591 1.190 -0.013 H24 57C 55 57C H25 H25 H 0 1 N N N 16.146 -11.432 -3.075 -4.448 -4.208 0.500 H25 57C 56 57C H26 H26 H 0 1 N N N 16.676 -12.264 -4.576 -6.170 -3.781 0.358 H26 57C 57 57C H27 H27 H 0 1 N N N 17.652 -10.915 -3.904 -5.295 -4.430 -1.049 H27 57C 58 57C H28 H28 H 0 1 N N N 22.099 -3.341 -9.768 3.745 0.776 1.878 H28 57C 59 57C H29 H29 H 0 1 N N N 21.321 -1.764 -9.403 4.749 1.083 3.311 H29 57C 60 57C H30 H30 H 0 1 N N N 22.429 -3.838 -7.481 6.195 2.354 1.376 H30 57C 61 57C H31 H31 H 0 1 N N N 22.884 -2.110 -7.660 4.946 3.150 2.381 H31 57C 62 # 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 57C C26 C5 SING N N 1 57C C25 C9 SING N N 2 57C C25 C24 SING N N 3 57C C9 C10 SING N N 4 57C C24 N21 SING N N 5 57C C5 N6 SING Y N 6 57C C5 C4 DOUB Y N 7 57C N6 C7 SING Y N 8 57C O9 C8 DOUB N N 9 57C O28 C27 DOUB N N 10 57C C4 C27 SING N N 11 57C C4 C3 SING Y N 12 57C C27 C29 SING N N 13 57C C10 C23 SING N N 14 57C C7 C8 SING N N 15 57C C7 C3 DOUB Y N 16 57C O20 S18 DOUB N N 17 57C N21 C22 SING N N 18 57C N21 S18 SING N N 19 57C C8 N10 SING N N 20 57C C3 C2 SING N N 21 57C C22 C23 SING N N 22 57C S18 C13 SING N N 23 57C S18 O19 DOUB N N 24 57C C12 C13 DOUB Y N 25 57C C12 C11 SING Y N 26 57C C2 C1 SING N N 27 57C N10 C11 SING N N 28 57C C13 C14 SING Y N 29 57C C11 C16 DOUB Y N 30 57C C1 C6 SING N N 31 57C C14 C15 DOUB Y N 32 57C C16 C15 SING Y N 33 57C C15 H1 SING N N 34 57C C14 H2 SING N N 35 57C C12 H3 SING N N 36 57C C16 H4 SING N N 37 57C C26 H5 SING N N 38 57C C26 H6 SING N N 39 57C C26 H7 SING N N 40 57C C29 H8 SING N N 41 57C C29 H9 SING N N 42 57C C29 H10 SING N N 43 57C C1 H11 SING N N 44 57C C1 H12 SING N N 45 57C C23 H13 SING N N 46 57C C23 H14 SING N N 47 57C C25 H15 SING N N 48 57C C25 H16 SING N N 49 57C C2 H17 SING N N 50 57C C2 H18 SING N N 51 57C C22 H19 SING N N 52 57C C22 H20 SING N N 53 57C C24 H21 SING N N 54 57C C24 H22 SING N N 55 57C N6 H23 SING N N 56 57C N10 H24 SING N N 57 57C C6 H25 SING N N 58 57C C6 H26 SING N N 59 57C C6 H27 SING N N 60 57C C9 H28 SING N N 61 57C C9 H29 SING N N 62 57C C10 H30 SING N N 63 57C C10 H31 SING N N 64 # 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 57C SMILES ACDLabs 12.01 "c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CCC)=O)S(N3CCCCCC3)(=O)=O" 57C InChI InChI 1.03 "InChI=1S/C23H31N3O4S/c1-4-10-20-21(17(3)27)16(2)24-22(20)23(28)25-18-11-9-12-19(15-18)31(29,30)26-13-7-5-6-8-14-26/h9,11-12,15,24H,4-8,10,13-14H2,1-3H3,(H,25,28)" 57C InChIKey InChI 1.03 XOMQXSYALMHLQP-UHFFFAOYSA-N 57C SMILES_CANONICAL CACTVS 3.385 "CCCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(c2)[S](=O)(=O)N3CCCCCC3" 57C SMILES CACTVS 3.385 "CCCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(c2)[S](=O)(=O)N3CCCCCC3" 57C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N3CCCCCC3)C)C(=O)C" 57C SMILES "OpenEye OEToolkits" 1.9.2 "CCCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N3CCCCCC3)C)C(=O)C" # 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 57C "SYSTEMATIC NAME" ACDLabs 12.01 "4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide" 57C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-(azepan-1-ylsulfonyl)phenyl]-4-ethanoyl-5-methyl-3-propyl-1H-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 57C "Create component" 2015-08-06 EBI 57C "Initial release" 2016-01-20 RCSB #