data_51M # _chem_comp.id 51M _chem_comp.name "(3S)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}naphthalen-1-yl)pyrrolidine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-10 _chem_comp.pdbx_modified_date 2015-10-16 _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 452.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 51M _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 5CGJ _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 51M C1 C1 C 0 1 Y N N 39.127 -20.562 -4.761 -0.482 0.683 -1.548 C1 51M 1 51M C2 C2 C 0 1 Y N N 39.370 -19.578 -5.738 -1.704 0.631 -0.881 C2 51M 2 51M C3 C3 C 0 1 Y N N 39.312 -18.246 -5.424 -2.040 -0.458 -0.108 C3 51M 3 51M C7 C4 C 0 1 Y N N 38.452 -18.412 -1.797 1.004 -2.554 -0.540 C7 51M 4 51M C8 C5 C 0 1 Y N N 38.391 -17.089 -1.472 0.671 -3.627 0.229 C8 51M 5 51M C9 C6 C 0 1 Y N N 38.634 -16.106 -2.452 -0.549 -3.676 0.901 C9 51M 6 51M C10 C7 C 0 1 Y N N 38.933 -16.472 -3.732 -1.449 -2.661 0.792 C10 51M 7 51M C12 C8 C 0 1 N N N 39.036 -17.529 -7.746 -4.389 -0.411 -0.401 C12 51M 8 51M C13 C9 C 0 1 N N S 40.293 -17.733 -8.602 -5.249 0.803 0.006 C13 51M 9 51M C14 C10 C 0 1 N N N 41.317 -16.785 -7.975 -4.890 1.000 1.503 C14 51M 10 51M C15 C11 C 0 1 N N N 40.973 -16.764 -6.492 -3.388 0.623 1.516 C15 51M 11 51M C16 C12 C 0 1 N N N 40.061 -17.387 -10.037 -6.716 0.495 -0.154 C16 51M 12 51M O17 O1 O 0 1 N N N 39.385 -16.493 -10.502 -7.636 1.388 0.243 O17 51M 13 51M C21 C13 C 0 1 Y N N 40.327 -23.050 -3.150 3.189 0.747 -0.105 C21 51M 14 51M C24 C14 C 0 1 Y N N 41.521 -22.642 -3.802 4.193 -0.139 0.239 C24 51M 15 51M C27 C15 C 0 1 Y N N 40.208 -24.905 -4.738 2.932 1.351 2.198 C27 51M 16 51M C30 C16 C 0 1 N N N 43.281 -22.952 -5.593 5.660 -1.246 1.938 C30 51M 17 51M C31 C17 C 0 1 N N N 39.549 -26.123 -5.281 2.241 2.158 3.266 C31 51M 18 51M C32 C18 C 0 1 N N N 38.437 -24.721 -3.055 1.461 2.453 0.500 C32 51M 19 51M C4 C19 C 0 1 Y N N 38.827 -20.194 -3.474 0.420 -0.353 -1.450 C4 51M 20 51M C5 C20 C 0 1 Y N N 39.002 -17.837 -4.092 -1.138 -1.536 0.013 C5 51M 21 51M C6 C21 C 0 1 Y N N 38.759 -18.815 -3.115 0.107 -1.480 -0.661 C6 51M 22 51M N11 N1 N 0 1 N N N 39.553 -17.219 -6.384 -3.270 -0.494 0.555 N11 51M 23 51M O18 O2 O 0 1 N N N 40.720 -18.215 -10.868 -7.063 -0.555 -0.639 O18 51M 24 51M N19 N2 N 0 1 N N N 38.585 -21.195 -2.502 1.640 -0.288 -2.130 N19 51M 25 51M S20 S1 S 0 1 N N N 39.700 -22.222 -1.859 2.713 0.927 -1.792 S20 51M 26 51M O22 O3 O 0 1 N N N 40.646 -21.375 -1.244 1.982 2.142 -1.875 O22 51M 27 51M O23 O4 O 0 1 N N N 39.037 -23.097 -0.977 3.874 0.663 -2.567 O23 51M 28 51M C25 C22 C 0 1 Y N N 42.032 -23.355 -4.889 4.566 -0.280 1.563 C25 51M 29 51M C26 C23 C 0 1 Y N N 41.372 -24.481 -5.349 3.936 0.465 2.542 C26 51M 30 51M C28 C24 C 0 1 Y N N 39.694 -24.199 -3.655 2.555 1.487 0.875 C28 51M 31 51M C29 C25 C 0 1 N N N 42.301 -21.440 -3.378 4.880 -0.951 -0.828 C29 51M 32 51M H1 H1 H 0 1 N N N 39.177 -21.608 -5.025 -0.241 1.545 -2.152 H1 51M 33 51M H2 H2 H 0 1 N N N 39.605 -19.877 -6.749 -2.396 1.455 -0.972 H2 51M 34 51M H3 H3 H 0 1 N N N 38.264 -19.158 -1.039 1.953 -2.529 -1.054 H3 51M 35 51M H4 H4 H 0 1 N N N 38.156 -16.794 -0.460 1.362 -4.451 0.321 H4 51M 36 51M H5 H5 H 0 1 N N N 38.583 -15.060 -2.189 -0.789 -4.539 1.505 H5 51M 37 51M H6 H6 H 0 1 N N N 39.119 -15.712 -4.477 -2.391 -2.712 1.318 H6 51M 38 51M H7 H7 H 0 1 N N N 38.435 -16.693 -8.132 -4.986 -1.321 -0.353 H7 51M 39 51M H8 H8 H 0 1 N N N 38.425 -18.443 -7.730 -4.004 -0.273 -1.411 H8 51M 40 51M H9 H9 H 0 1 N N N 40.641 -18.772 -8.511 -4.974 1.683 -0.575 H9 51M 41 51M H10 H10 H 0 1 N N N 42.339 -17.161 -8.130 -5.036 2.036 1.806 H10 51M 42 51M H11 H11 H 0 1 N N N 41.228 -15.778 -8.408 -5.468 0.325 2.135 H11 51M 43 51M H12 H12 H 0 1 N N N 41.635 -17.446 -5.938 -2.782 1.469 1.190 H12 51M 44 51M H13 H13 H 0 1 N N N 41.078 -15.745 -6.091 -3.086 0.301 2.512 H13 51M 45 51M H14 H14 H 0 1 N N N 39.431 -16.521 -11.450 -8.564 1.146 0.120 H14 51M 46 51M H15 H15 H 0 1 N N N 43.034 -22.263 -6.414 6.622 -0.734 1.911 H15 51M 47 51M H16 H16 H 0 1 N N N 43.956 -22.450 -4.884 5.480 -1.627 2.943 H16 51M 48 51M H17 H17 H 0 1 N N N 43.776 -23.845 -6.001 5.671 -2.076 1.231 H17 51M 49 51M H18 H18 H 0 1 N N N 39.941 -27.013 -4.767 1.383 1.602 3.644 H18 51M 50 51M H19 H19 H 0 1 N N N 38.463 -26.055 -5.119 2.937 2.352 4.083 H19 51M 51 51M H20 H20 H 0 1 N N N 39.755 -26.202 -6.359 1.903 3.105 2.845 H20 51M 52 51M H21 H21 H 0 1 N N N 38.681 -25.440 -2.259 1.903 3.394 0.172 H21 51M 53 51M H22 H22 H 0 1 N N N 37.859 -23.887 -2.631 0.865 2.031 -0.309 H22 51M 54 51M H23 H23 H 0 1 N N N 37.841 -25.222 -3.832 0.822 2.634 1.365 H23 51M 55 51M H24 H24 H 0 1 N N N 38.196 -20.709 -1.719 1.857 -0.955 -2.800 H24 51M 56 51M H25 H25 H 0 1 N N N 41.769 -25.031 -6.190 4.228 0.355 3.576 H25 51M 57 51M H26 H26 H 0 1 N N N 41.937 -20.556 -3.922 5.744 -0.401 -1.203 H26 51M 58 51M H27 H27 H 0 1 N N N 42.174 -21.283 -2.297 5.209 -1.901 -0.407 H27 51M 59 51M H28 H28 H 0 1 N N N 43.366 -21.596 -3.603 4.185 -1.138 -1.647 H28 51M 60 # 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 51M O18 C16 DOUB N N 1 51M O17 C16 SING N N 2 51M C16 C13 SING N N 3 51M C13 C14 SING N N 4 51M C13 C12 SING N N 5 51M C14 C15 SING N N 6 51M C12 N11 SING N N 7 51M C15 N11 SING N N 8 51M N11 C3 SING N N 9 51M C2 C3 DOUB Y N 10 51M C2 C1 SING Y N 11 51M C30 C25 SING N N 12 51M C3 C5 SING Y N 13 51M C26 C25 DOUB Y N 14 51M C26 C27 SING Y N 15 51M C31 C27 SING N N 16 51M C25 C24 SING Y N 17 51M C1 C4 DOUB Y N 18 51M C27 C28 DOUB Y N 19 51M C5 C10 DOUB Y N 20 51M C5 C6 SING Y N 21 51M C24 C29 SING N N 22 51M C24 C21 DOUB Y N 23 51M C10 C9 SING Y N 24 51M C28 C21 SING Y N 25 51M C28 C32 SING N N 26 51M C4 C6 SING Y N 27 51M C4 N19 SING N N 28 51M C21 S20 SING N N 29 51M C6 C7 DOUB Y N 30 51M N19 S20 SING N N 31 51M C9 C8 DOUB Y N 32 51M S20 O22 DOUB N N 33 51M S20 O23 DOUB N N 34 51M C7 C8 SING Y N 35 51M C1 H1 SING N N 36 51M C2 H2 SING N N 37 51M C7 H3 SING N N 38 51M C8 H4 SING N N 39 51M C9 H5 SING N N 40 51M C10 H6 SING N N 41 51M C12 H7 SING N N 42 51M C12 H8 SING N N 43 51M C13 H9 SING N N 44 51M C14 H10 SING N N 45 51M C14 H11 SING N N 46 51M C15 H12 SING N N 47 51M C15 H13 SING N N 48 51M O17 H14 SING N N 49 51M C30 H15 SING N N 50 51M C30 H16 SING N N 51 51M C30 H17 SING N N 52 51M C31 H18 SING N N 53 51M C31 H19 SING N N 54 51M C31 H20 SING N N 55 51M C32 H21 SING N N 56 51M C32 H22 SING N N 57 51M C32 H23 SING N N 58 51M N19 H24 SING N N 59 51M C26 H25 SING N N 60 51M C29 H26 SING N N 61 51M C29 H27 SING N N 62 51M C29 H28 SING N N 63 # 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 51M SMILES ACDLabs 12.01 "c1c(c3ccccc3c(c1)N2CC(CC2)C(O)=O)NS(c4c(C)c(C)cc(c4C)C)(=O)=O" 51M InChI InChI 1.03 "InChI=1S/C25H28N2O4S/c1-15-13-16(2)18(4)24(17(15)3)32(30,31)26-22-9-10-23(21-8-6-5-7-20(21)22)27-12-11-19(14-27)25(28)29/h5-10,13,19,26H,11-12,14H2,1-4H3,(H,28,29)/t19-/m0/s1" 51M InChIKey InChI 1.03 BVYWIQHJXAEJOD-IBGZPJMESA-N 51M SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2ccc(N3CC[C@@H](C3)C(O)=O)c4ccccc24" 51M SMILES CACTVS 3.385 "Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2ccc(N3CC[CH](C3)C(O)=O)c4ccccc24" 51M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(c(c(c1C)S(=O)(=O)Nc2ccc(c3c2cccc3)N4CC[C@@H](C4)C(=O)O)C)C" 51M SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(c(c(c1C)S(=O)(=O)Nc2ccc(c3c2cccc3)N4CCC(C4)C(=O)O)C)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 51M "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}naphthalen-1-yl)pyrrolidine-3-carboxylic acid" 51M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-1-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic 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 51M "Create component" 2015-07-10 EBI 51M "Initial release" 2015-10-21 RCSB #