data_0PL # _chem_comp.id 0PL _chem_comp.name "(3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 Cl N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-17 _chem_comp.pdbx_modified_date 2016-04-08 _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 498.982 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0PL _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 5FNT _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 0PL C1 C1 C 0 1 N N N 13.095 63.968 30.457 -3.795 -1.395 1.769 C1 0PL 1 0PL N2 N2 N 0 1 N N N 13.724 64.888 31.416 -3.157 -0.387 0.918 N2 0PL 2 0PL C3 C3 C 0 1 N N N 14.713 65.793 30.815 -1.981 0.342 1.402 C3 0PL 3 0PL C4 C4 C 0 1 Y N N 15.884 65.051 30.214 -0.740 -0.467 1.127 C4 0PL 4 0PL C5 C5 C 0 1 Y N N 15.940 64.834 28.841 0.111 -0.100 0.102 C5 0PL 5 0PL C6 C6 C 0 1 Y N N 17.002 64.155 28.253 1.250 -0.842 -0.150 C6 0PL 6 0PL C7 C7 C 0 1 Y N N 18.026 63.688 29.072 1.538 -1.952 0.622 C7 0PL 7 0PL C8 C8 C 0 1 Y N N 17.987 63.894 30.438 0.687 -2.320 1.647 C8 0PL 8 0PL C9 C9 C 0 1 Y N N 16.923 64.571 31.003 -0.449 -1.574 1.904 C9 0PL 9 0PL CL1 CL1 CL 0 0 N N N 16.900 64.815 32.719 -1.515 -2.032 3.196 CL1 0PL 10 0PL C11 C11 C 0 1 N N S 17.062 63.917 26.752 2.178 -0.441 -1.268 C11 0PL 11 0PL C13 C13 C 0 1 N N N 17.682 65.099 26.010 2.438 -1.647 -2.172 C13 0PL 12 0PL C14 C14 C 0 1 N N N 17.970 64.814 24.542 1.154 -2.055 -2.848 C14 0PL 13 0PL O15 O15 O 0 1 N N N 17.658 65.703 23.717 0.136 -1.443 -2.628 O15 0PL 14 0PL O16 O16 O 0 1 N N N 18.497 63.719 24.241 1.142 -3.097 -3.693 O16 0PL 15 0PL C17 C17 C 0 1 Y N N 15.705 63.469 26.221 3.483 0.043 -0.688 C17 0PL 16 0PL C18 C18 C 0 1 Y N N 14.942 64.237 25.334 4.326 -0.857 -0.051 C18 0PL 17 0PL C19 C19 C 0 1 Y N N 13.706 63.791 24.870 5.522 -0.433 0.485 C19 0PL 18 0PL C20 C20 C 0 1 Y N N 13.207 62.553 25.295 5.885 0.906 0.385 C20 0PL 19 0PL N21 N21 N 0 1 Y N N 12.074 61.846 25.042 6.976 1.632 0.800 N21 0PL 20 0PL C22 C22 C 0 1 N N N 10.942 62.182 24.189 8.144 1.124 1.523 C22 0PL 21 0PL N23 N23 N 0 1 Y N N 12.092 60.672 25.730 6.750 2.956 0.395 N23 0PL 22 0PL N24 N24 N 0 1 Y N N 13.226 60.636 26.411 5.619 3.030 -0.214 N24 0PL 23 0PL C25 C25 C 0 1 Y N N 13.946 61.770 26.176 5.032 1.817 -0.260 C25 0PL 24 0PL C26 C26 C 0 1 Y N N 15.200 62.230 26.642 3.823 1.359 -0.801 C26 0PL 25 0PL S27 S27 S 0 1 N N N 12.764 65.480 32.593 -3.763 -0.073 -0.590 S27 0PL 26 0PL O28 O28 O 0 1 N N N 12.111 64.360 33.197 -2.693 0.476 -1.347 O28 0PL 27 0PL O29 O29 O 0 1 N N N 13.556 66.365 33.391 -4.479 -1.235 -0.985 O29 0PL 28 0PL C30 C30 C 0 1 Y N N 11.554 66.436 31.739 -4.958 1.211 -0.414 C30 0PL 29 0PL C31 C31 C 0 1 Y N N 11.741 67.797 31.572 -4.571 2.534 -0.519 C31 0PL 30 0PL C32 C32 C 0 1 Y N N 10.788 68.541 30.901 -5.507 3.541 -0.380 C32 0PL 31 0PL C33 C33 C 0 1 Y N N 9.658 67.927 30.401 -6.831 3.225 -0.138 C33 0PL 32 0PL C34 C34 C 0 1 Y N N 9.474 66.570 30.569 -7.218 1.902 -0.035 C34 0PL 33 0PL C35 C35 C 0 1 Y N N 10.420 65.820 31.237 -6.282 0.895 -0.178 C35 0PL 34 0PL H11 H11 H 0 1 N N N 17.746 63.068 26.602 1.721 0.359 -1.851 H11 0PL 35 0PL H1 H1 H 0 1 N N N 12.371 63.328 30.983 -3.658 -1.125 2.816 H1 0PL 36 0PL H1A H1A H 0 1 N N N 12.575 64.548 29.680 -4.859 -1.441 1.541 H1A 0PL 37 0PL H1B H1B H 0 1 N N N 13.868 63.340 29.990 -3.340 -2.368 1.583 H1B 0PL 38 0PL H3 H3 H 0 1 N N N 14.221 66.377 30.023 -1.912 1.300 0.887 H3 0PL 39 0PL H3A H3A H 0 1 N N N 15.088 66.473 31.594 -2.075 0.511 2.474 H3A 0PL 40 0PL H5 H5 H 0 1 N N N 15.139 65.202 28.216 -0.113 0.767 -0.502 H5 0PL 41 0PL H7 H7 H 0 1 N N N 18.860 63.159 28.635 2.427 -2.531 0.424 H7 0PL 42 0PL H8 H8 H 0 1 N N N 18.787 63.526 31.063 0.912 -3.187 2.250 H8 0PL 43 0PL H13 H13 H 0 1 N N N 16.987 65.950 26.069 3.178 -1.382 -2.928 H13 0PL 44 0PL H13A H13A H 0 0 N N N 18.628 65.363 26.505 2.813 -2.477 -1.573 H13A 0PL 45 0PL H18 H18 H 0 1 N N N 15.318 65.194 25.003 4.043 -1.896 0.026 H18 0PL 46 0PL H19 H19 H 0 1 N N N 13.134 64.398 24.184 6.174 -1.137 0.980 H19 0PL 47 0PL H22 H22 H 0 1 N N N 10.201 61.370 24.226 7.849 0.277 2.141 H22 0PL 48 0PL H22A H22A H 0 0 N N N 11.290 62.314 23.154 8.903 0.805 0.808 H22A 0PL 49 0PL H22B H22B H 0 0 N N N 10.481 63.116 24.543 8.551 1.913 2.157 H22B 0PL 50 0PL H26 H26 H 0 1 N N N 15.773 61.623 27.327 3.161 2.048 -1.304 H26 0PL 51 0PL H31 H31 H 0 1 N N N 12.626 68.275 31.964 -3.536 2.781 -0.708 H31 0PL 52 0PL H32 H32 H 0 1 N N N 10.928 69.604 30.768 -5.205 4.575 -0.461 H32 0PL 53 0PL H33 H33 H 0 1 N N N 8.916 68.510 29.877 -7.563 4.012 -0.029 H33 0PL 54 0PL H34 H34 H 0 1 N N N 8.588 66.094 30.177 -8.252 1.656 0.155 H34 0PL 55 0PL H35 H35 H 0 1 N N N 10.277 64.758 31.368 -6.585 -0.139 -0.097 H35 0PL 56 0PL HO16 HO16 H 0 0 N N N 18.619 63.674 23.300 0.295 -3.321 -4.102 HO16 0PL 57 # 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 0PL H1 C1 SING N N 1 0PL H1A C1 SING N N 2 0PL C1 H1B SING N N 3 0PL C1 N2 SING N N 4 0PL C3 N2 SING N N 5 0PL N2 S27 SING N N 6 0PL H3 C3 SING N N 7 0PL C4 C3 SING N N 8 0PL C3 H3A SING N N 9 0PL C5 C4 DOUB Y N 10 0PL C4 C9 SING Y N 11 0PL C6 C5 SING Y N 12 0PL H5 C5 SING N N 13 0PL C11 C6 SING N N 14 0PL C6 C7 DOUB Y N 15 0PL H7 C7 SING N N 16 0PL C7 C8 SING Y N 17 0PL C8 H8 SING N N 18 0PL C8 C9 DOUB Y N 19 0PL C9 CL1 SING N N 20 0PL C13 C11 SING N N 21 0PL C17 C11 SING N N 22 0PL H11 C11 SING N N 23 0PL C14 C13 SING N N 24 0PL C13 H13 SING N N 25 0PL C13 H13A SING N N 26 0PL O15 C14 DOUB N N 27 0PL O16 C14 SING N N 28 0PL O16 HO16 SING N N 29 0PL C18 C17 DOUB Y N 30 0PL C17 C26 SING Y N 31 0PL C19 C18 SING Y N 32 0PL H18 C18 SING N N 33 0PL H19 C19 SING N N 34 0PL C19 C20 DOUB Y N 35 0PL N21 C20 SING Y N 36 0PL C20 C25 SING Y N 37 0PL C22 N21 SING N N 38 0PL N21 N23 SING Y N 39 0PL H22 C22 SING N N 40 0PL H22B C22 SING N N 41 0PL C22 H22A SING N N 42 0PL N23 N24 DOUB Y N 43 0PL C25 N24 SING Y N 44 0PL C25 C26 DOUB Y N 45 0PL C26 H26 SING N N 46 0PL C30 S27 SING N N 47 0PL S27 O28 DOUB N N 48 0PL S27 O29 DOUB N N 49 0PL C35 C30 DOUB Y N 50 0PL C31 C30 SING Y N 51 0PL C32 C31 DOUB Y N 52 0PL C31 H31 SING N N 53 0PL C33 C32 SING Y N 54 0PL H32 C32 SING N N 55 0PL H33 C33 SING N N 56 0PL C33 C34 DOUB Y N 57 0PL H34 C34 SING N N 58 0PL C34 C35 SING Y N 59 0PL C35 H35 SING N N 60 # 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 0PL InChI InChI 1.03 "InChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1" 0PL InChIKey InChI 1.03 NICLDNFOUWEYPY-FQEVSTJZSA-N 0PL SMILES_CANONICAL CACTVS 3.385 "CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4" 0PL SMILES CACTVS 3.385 "CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4" 0PL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)Cl" 0PL SMILES "OpenEye OEToolkits" 1.7.6 "Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)Cl" # 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 0PL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic 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 0PL "Create component" 2015-11-17 EBI 0PL "Initial release" 2016-04-13 RCSB #