data_XMS # _chem_comp.id XMS _chem_comp.name "(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 Cl N3 O2" _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 315.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XMS _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 5FNR _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 XMS C1 C1 C 0 1 N N N 11.003 62.649 24.204 -5.567 -1.508 1.454 C1 XMS 1 XMS N2 N2 N 0 1 Y N N 12.154 62.225 24.990 -4.797 -0.949 0.341 N2 XMS 2 XMS N3 N3 N 0 1 Y N N 12.185 60.986 25.549 -5.219 -0.820 -0.991 N3 XMS 3 XMS N4 N4 N 0 1 Y N N 13.333 60.875 26.196 -4.279 -0.285 -1.688 N4 XMS 4 XMS C5 C5 C 0 1 Y N N 14.048 62.028 26.064 -3.207 -0.029 -0.911 C5 XMS 5 XMS C6 C6 C 0 1 Y N N 15.314 62.434 26.546 -1.951 0.535 -1.169 C6 XMS 6 XMS C7 C7 C 0 1 Y N N 15.812 63.709 26.246 -1.046 0.673 -0.158 C7 XMS 7 XMS C8 C8 C 0 1 Y N N 15.033 64.568 25.463 -1.354 0.260 1.132 C8 XMS 8 XMS C9 C9 C 0 1 Y N N 13.785 64.176 24.985 -2.581 -0.298 1.412 C9 XMS 9 XMS C10 C10 C 0 1 Y N N 13.293 62.900 25.288 -3.520 -0.441 0.396 C10 XMS 10 XMS C11 C11 C 0 1 N N S 17.183 64.095 26.791 0.303 1.281 -0.443 C11 XMS 11 XMS C12 C12 C 0 1 N N N 17.827 65.302 26.110 0.571 2.417 0.546 C12 XMS 12 XMS C13 C13 C 0 1 N N N 18.115 65.067 24.633 1.863 3.103 0.185 C13 XMS 13 XMS O14 O14 O 0 1 N N N 17.583 65.841 23.812 2.503 2.724 -0.767 O14 XMS 14 XMS O15 O15 O 0 1 N N N 18.863 64.115 24.324 2.301 4.137 0.920 O15 XMS 15 XMS C16 C16 C 0 1 Y N N 17.139 64.252 28.303 1.370 0.226 -0.298 C16 XMS 16 XMS C17 C17 C 0 1 Y N N 18.263 63.912 29.050 1.653 -0.303 0.947 C17 XMS 17 XMS C18 C18 C 0 1 Y N N 18.261 64.041 30.428 2.632 -1.270 1.081 C18 XMS 18 XMS C19 C19 C 0 1 Y N N 17.138 64.508 31.065 3.327 -1.709 -0.032 C19 XMS 19 XMS CL20 CL20 CL 0 0 N N N 17.140 64.668 32.798 4.556 -2.924 0.136 CL20 XMS 20 XMS C21 C21 C 0 1 Y N N 16.010 64.852 30.351 3.043 -1.179 -1.278 C21 XMS 21 XMS C22 C22 C 0 1 Y N N 16.010 64.724 28.971 2.060 -0.216 -1.411 C22 XMS 22 XMS H11 H11 H 0 1 N N N 17.845 63.240 26.589 0.317 1.674 -1.460 H11 XMS 23 XMS H1 H1 H 0 1 N N N 10.261 61.838 24.172 -6.250 -2.269 1.078 H1 XMS 24 XMS H1A H1A H 0 1 N N N 11.327 62.890 23.181 -4.886 -1.956 2.178 H1A XMS 25 XMS H1B H1B H 0 1 N N N 10.552 63.540 24.665 -6.137 -0.714 1.936 H1B XMS 26 XMS H6 H6 H 0 1 N N N 15.901 61.757 27.149 -1.699 0.860 -2.168 H6 XMS 27 XMS H8 H8 H 0 1 N N N 15.406 65.553 25.225 -0.625 0.376 1.921 H8 XMS 28 XMS H9 H9 H 0 1 N N N 13.198 64.854 24.383 -2.815 -0.618 2.417 H9 XMS 29 XMS H12 H12 H 0 1 N N N 17.146 66.161 26.202 -0.247 3.136 0.504 H12 XMS 30 XMS H12A H12A H 0 0 N N N 18.775 65.528 26.620 0.646 2.010 1.555 H12A XMS 31 XMS H17 H17 H 0 1 N N N 19.146 63.544 28.549 1.111 0.040 1.816 H17 XMS 32 XMS H18 H18 H 0 1 N N N 19.138 63.776 30.999 2.854 -1.682 2.054 H18 XMS 33 XMS H21 H21 H 0 1 N N N 15.133 65.219 30.863 3.585 -1.521 -2.147 H21 XMS 34 XMS H22 H22 H 0 1 N N N 15.128 64.992 28.408 1.835 0.194 -2.384 H22 XMS 35 XMS HO15 HO15 H 0 0 N N N 18.957 64.079 23.379 3.135 4.546 0.649 HO15 XMS 36 # 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 XMS H1 C1 SING N N 1 XMS C1 H1B SING N N 2 XMS C1 H1A SING N N 3 XMS C1 N2 SING N N 4 XMS N2 C10 SING Y N 5 XMS N2 N3 SING Y N 6 XMS N3 N4 DOUB Y N 7 XMS C5 N4 SING Y N 8 XMS C10 C5 SING Y N 9 XMS C5 C6 DOUB Y N 10 XMS C7 C6 SING Y N 11 XMS C6 H6 SING N N 12 XMS C8 C7 DOUB Y N 13 XMS C7 C11 SING N N 14 XMS C9 C8 SING Y N 15 XMS H8 C8 SING N N 16 XMS H9 C9 SING N N 17 XMS C9 C10 DOUB Y N 18 XMS C12 C11 SING N N 19 XMS H11 C11 SING N N 20 XMS C11 C16 SING N N 21 XMS C13 C12 SING N N 22 XMS C12 H12 SING N N 23 XMS C12 H12A SING N N 24 XMS O14 C13 DOUB N N 25 XMS O15 C13 SING N N 26 XMS O15 HO15 SING N N 27 XMS C16 C22 DOUB Y N 28 XMS C16 C17 SING Y N 29 XMS H17 C17 SING N N 30 XMS C17 C18 DOUB Y N 31 XMS C18 H18 SING N N 32 XMS C18 C19 SING Y N 33 XMS C21 C19 DOUB Y N 34 XMS C19 CL20 SING N N 35 XMS C22 C21 SING Y N 36 XMS C21 H21 SING N N 37 XMS H22 C22 SING N N 38 # 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 XMS InChI InChI 1.03 "InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1" XMS InChIKey InChI 1.03 LCHKWRPFWJXZAW-ZDUSSCGKSA-N XMS SMILES_CANONICAL CACTVS 3.385 "Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)cc3" XMS SMILES CACTVS 3.385 "Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3" XMS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(cc3)Cl" XMS SMILES "OpenEye OEToolkits" 1.7.6 "Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)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 XMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-(4-chlorophenyl)-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 XMS "Create component" 2015-11-17 EBI XMS "Initial release" 2016-04-13 RCSB #