data_XYY # _chem_comp.id XYY _chem_comp.name "(3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) 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 "C19 H21 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 436.912 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XYY _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 5FNS _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 XYY C1 C1 C 0 1 N N N 13.140 64.665 30.331 4.814 1.596 -0.395 C1 XYY 1 XYY CL1 CL1 CL 0 0 N N N 17.120 65.061 32.611 2.730 2.849 -1.709 CL1 XYY 2 XYY N2 N2 N 0 1 N N N 13.913 65.439 31.314 3.976 0.927 0.602 N2 XYY 3 XYY C3 C3 C 0 1 N N N 14.994 66.248 30.735 2.690 1.513 0.990 C3 XYY 4 XYY C4 C4 C 0 1 Y N N 16.097 65.418 30.116 1.626 1.078 0.015 C4 XYY 5 XYY C5 C5 C 0 1 Y N N 16.130 65.210 28.740 0.700 0.121 0.384 C5 XYY 6 XYY C6 C6 C 0 1 Y N N 17.130 64.452 28.139 -0.276 -0.279 -0.510 C6 XYY 7 XYY C7 C7 C 0 1 Y N N 18.115 63.894 28.944 -0.327 0.280 -1.773 C7 XYY 8 XYY C8 C8 C 0 1 Y N N 18.102 64.087 30.311 0.599 1.238 -2.144 C8 XYY 9 XYY C9 C9 C 0 1 Y N N 17.100 64.843 30.892 1.572 1.641 -1.247 C9 XYY 10 XYY C11 C11 C 0 1 N N S 17.179 64.216 26.636 -1.285 -1.323 -0.107 C11 XYY 11 XYY C12 C12 C 0 1 N N N 17.808 65.393 25.897 -1.320 -2.431 -1.161 C12 XYY 12 XYY C13 C13 C 0 1 N N N 18.084 65.110 24.427 0.007 -3.146 -1.184 C13 XYY 13 XYY O14 O14 O 0 1 N N N 17.737 65.983 23.610 0.890 -2.804 -0.434 O14 XYY 14 XYY O15 O15 O 0 1 N N N 18.636 64.032 24.113 0.207 -4.162 -2.038 O15 XYY 15 XYY C16 C16 C 0 1 Y N N 15.817 63.786 26.104 -2.648 -0.690 0.002 C16 XYY 16 XYY C17 C17 C 0 1 Y N N 15.052 64.579 25.240 -3.287 -0.236 -1.144 C17 XYY 17 XYY C18 C18 C 0 1 Y N N 13.812 64.151 24.774 -4.533 0.345 -1.064 C18 XYY 18 XYY C19 C19 C 0 1 Y N N 13.311 62.904 25.173 -5.153 0.478 0.173 C19 XYY 19 XYY N20 N20 N 0 1 Y N N 12.175 62.207 24.912 -6.357 0.997 0.587 N20 XYY 20 XYY C21 C21 C 0 1 N N N 11.038 62.565 24.076 -7.390 1.598 -0.259 C21 XYY 21 XYY N22 N22 N 0 1 Y N N 12.193 61.019 25.571 -6.402 0.836 1.980 N22 XYY 22 XYY N23 N23 N 0 1 Y N N 13.330 60.961 26.243 -5.319 0.269 2.381 N23 XYY 23 XYY C24 C24 C 0 1 Y N N 14.051 62.098 26.030 -4.506 0.019 1.334 C24 XYY 24 XYY C25 C25 C 0 1 Y N N 15.310 62.540 26.498 -3.242 -0.574 1.224 C25 XYY 25 XYY S26 S26 S 0 1 N N N 13.106 66.041 32.605 4.481 -0.491 1.292 S26 XYY 26 XYY O27 O27 O 0 1 N N N 12.218 65.020 33.060 3.278 -1.144 1.673 O27 XYY 27 XYY O28 O28 O 0 1 N N N 14.071 66.574 33.513 5.349 -1.062 0.323 O28 XYY 28 XYY C29 C29 C 0 1 N N N 12.143 67.371 31.974 5.416 0.026 2.758 C29 XYY 29 XYY H11 H11 H 0 1 N N N 17.853 63.361 26.481 -1.003 -1.748 0.857 H11 XYY 30 XYY H1 H1 H 0 1 N N N 12.675 65.351 29.608 4.556 1.232 -1.390 H1 XYY 31 XYY H1A H1A H 0 1 N N N 13.810 63.973 29.801 4.648 2.672 -0.347 H1A XYY 32 XYY H1B H1B H 0 1 N N N 12.356 64.092 30.849 5.863 1.381 -0.191 H1B XYY 33 XYY H3 H3 H 0 1 N N N 14.566 66.896 29.956 2.424 1.176 1.992 H3 XYY 34 XYY H3A H3A H 0 1 N N N 15.430 66.870 31.531 2.768 2.600 0.981 H3A XYY 35 XYY H5 H5 H 0 1 N N N 15.360 65.648 28.123 0.739 -0.316 1.371 H5 XYY 36 XYY H7 H7 H 0 1 N N N 18.900 63.303 28.496 -1.089 -0.033 -2.472 H7 XYY 37 XYY H8 H8 H 0 1 N N N 18.874 63.648 30.926 0.559 1.674 -3.131 H8 XYY 38 XYY H12 H12 H 0 1 N N N 17.124 66.252 25.964 -2.111 -3.141 -0.917 H12 XYY 39 XYY H12A H12A H 0 0 N N N 18.760 65.644 26.388 -1.514 -1.995 -2.141 H12A XYY 40 XYY H17 H17 H 0 1 N N N 15.431 65.541 24.929 -2.804 -0.339 -2.105 H17 XYY 41 XYY H18 H18 H 0 1 N N N 13.238 64.777 24.107 -5.026 0.697 -1.959 H18 XYY 42 XYY H21 H21 H 0 1 N N N 10.295 61.754 24.100 -7.931 2.354 0.309 H21 XYY 43 XYY H21A H21A H 0 0 N N N 11.378 62.720 23.041 -6.923 2.062 -1.128 H21A XYY 44 XYY H21B H21B H 0 0 N N N 10.582 63.492 24.455 -8.085 0.825 -0.589 H21B XYY 45 XYY H25 H25 H 0 1 N N N 15.885 61.913 27.164 -2.736 -0.935 2.108 H25 XYY 46 XYY H29 H29 H 0 1 N N N 11.568 67.829 32.792 6.255 0.652 2.451 H29 XYY 47 XYY H29A H29A H 0 0 N N N 11.451 66.991 31.208 4.765 0.593 3.423 H29A XYY 48 XYY H29B H29B H 0 0 N N N 12.808 68.125 31.527 5.791 -0.854 3.279 H29B XYY 49 XYY HO15 HO15 H 0 0 N N N 18.743 63.993 23.170 1.074 -4.590 -2.015 HO15 XYY 50 # 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 XYY H1B C1 SING N N 1 XYY C1 H1 SING N N 2 XYY C1 H1A SING N N 3 XYY C1 N2 SING N N 4 XYY C9 CL1 SING N N 5 XYY C3 N2 SING N N 6 XYY N2 S26 SING N N 7 XYY H3 C3 SING N N 8 XYY C4 C3 SING N N 9 XYY C3 H3A SING N N 10 XYY C5 C4 DOUB Y N 11 XYY C4 C9 SING Y N 12 XYY C6 C5 SING Y N 13 XYY H5 C5 SING N N 14 XYY C11 C6 SING N N 15 XYY C6 C7 DOUB Y N 16 XYY H7 C7 SING N N 17 XYY C7 C8 SING Y N 18 XYY C8 H8 SING N N 19 XYY C8 C9 DOUB Y N 20 XYY C12 C11 SING N N 21 XYY C16 C11 SING N N 22 XYY H11 C11 SING N N 23 XYY C13 C12 SING N N 24 XYY C12 H12 SING N N 25 XYY C12 H12A SING N N 26 XYY O14 C13 DOUB N N 27 XYY O15 C13 SING N N 28 XYY O15 HO15 SING N N 29 XYY C17 C16 DOUB Y N 30 XYY C16 C25 SING Y N 31 XYY C18 C17 SING Y N 32 XYY H17 C17 SING N N 33 XYY H18 C18 SING N N 34 XYY C18 C19 DOUB Y N 35 XYY N20 C19 SING Y N 36 XYY C19 C24 SING Y N 37 XYY C21 N20 SING N N 38 XYY N20 N22 SING Y N 39 XYY H21 C21 SING N N 40 XYY C21 H21B SING N N 41 XYY C21 H21A SING N N 42 XYY N22 N23 DOUB Y N 43 XYY C24 N23 SING Y N 44 XYY C24 C25 DOUB Y N 45 XYY C25 H25 SING N N 46 XYY C29 S26 SING N N 47 XYY S26 O27 DOUB N N 48 XYY S26 O28 DOUB N N 49 XYY H29 C29 SING N N 50 XYY H29B C29 SING N N 51 XYY C29 H29A SING N N 52 # 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 XYY InChI InChI 1.03 "InChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)/t15-/m0/s1" XYY InChIKey InChI 1.03 USDLDJOPUXHGLC-HNNXBMFYSA-N XYY SMILES_CANONICAL CACTVS 3.385 "CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O" XYY SMILES CACTVS 3.385 "CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O" XYY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)C)Cl" XYY SMILES "OpenEye OEToolkits" 1.7.6 "Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)C)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 XYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-[4-chloranyl-3-[[methyl(methylsulfonyl)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 XYY "Create component" 2015-11-17 EBI XYY "Initial release" 2016-04-13 RCSB #