data_RLN # _chem_comp.id RLN _chem_comp.name "(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-06-23 _chem_comp.pdbx_modified_date 2022-07-01 _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 326.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RLN _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 5SS8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 RLN C18 C1 C 0 1 Y N N -38.638 -38.965 -4.692 6.422 0.500 0.002 C18 RLN 1 RLN C17 C2 C 0 1 Y N N -39.835 -39.077 -3.884 5.076 1.046 0.001 C17 RLN 2 RLN C15 C3 C 0 1 Y N N -41.264 -40.066 -2.353 3.422 2.683 -0.002 C15 RLN 3 RLN C14 C4 C 0 1 Y N N -42.178 -39.023 -2.482 2.407 1.740 -0.001 C14 RLN 4 RLN C13 C5 C 0 1 Y N N -41.903 -37.960 -3.340 2.742 0.387 0.002 C13 RLN 5 RLN C11 C6 C 0 1 N N N -42.906 -36.823 -3.511 1.691 -0.654 0.003 C11 RLN 6 RLN C19 C7 C 0 1 Y N N -38.553 -37.825 -5.498 6.488 -0.818 -0.001 C19 RLN 7 RLN C02 C8 C 0 1 N N N -43.688 -32.093 2.146 -6.923 0.124 -0.001 C02 RLN 8 RLN C04 C9 C 0 1 N N N -44.478 -31.559 0.946 -5.853 1.186 -0.003 C04 RLN 9 RLN C05 C10 C 0 1 Y N N -44.673 -32.661 -0.079 -4.496 0.530 -0.002 C05 RLN 10 RLN C06 C11 C 0 1 Y N N -45.767 -33.505 -0.008 -3.873 0.227 -1.198 C06 RLN 11 RLN C07 C12 C 0 1 Y N N -45.913 -34.511 -0.946 -2.628 -0.374 -1.196 C07 RLN 12 RLN C08 C13 C 0 1 Y N N -44.966 -34.662 -1.944 -2.007 -0.673 0.002 C08 RLN 13 RLN C09 C14 C 0 1 N N N -45.116 -35.763 -2.985 -0.650 -1.329 0.003 C09 RLN 14 RLN C21 C15 C 0 1 Y N N -40.709 -38.006 -4.058 4.108 0.035 0.003 C21 RLN 15 RLN C22 C16 C 0 1 Y N N -43.878 -33.812 -2.009 -2.629 -0.370 1.198 C22 RLN 16 RLN C23 C17 C 0 1 Y N N -43.728 -32.814 -1.070 -3.871 0.237 1.196 C23 RLN 17 RLN N10 N1 N 0 1 N N N -44.163 -36.841 -2.777 0.391 -0.298 0.002 N10 RLN 18 RLN N16 N2 N 0 1 Y N N -40.138 -40.067 -3.043 4.683 2.332 -0.002 N16 RLN 19 RLN O01 O1 O 0 1 N N N -43.209 -31.316 3.016 -8.218 0.477 -0.002 O01 RLN 20 RLN O03 O2 O 0 1 N N N -43.524 -33.336 2.270 -6.615 -1.044 0.002 O03 RLN 21 RLN O12 O3 O 0 1 N N N -42.675 -35.945 -4.273 2.000 -1.829 0.006 O12 RLN 22 RLN S20 S1 S 0 1 Y N N -39.979 -36.965 -5.193 4.890 -1.539 -0.005 S20 RLN 23 RLN H181 H1 H 0 0 N N N -37.860 -39.714 -4.673 7.302 1.125 -0.000 H181 RLN 24 RLN H151 H2 H 0 0 N N N -41.479 -40.884 -1.681 3.167 3.733 -0.004 H151 RLN 25 RLN H141 H3 H 0 0 N N N -43.099 -39.038 -1.918 1.372 2.049 -0.001 H141 RLN 26 RLN H191 H4 H 0 0 N N N -37.752 -37.553 -6.169 7.410 -1.381 -0.004 H191 RLN 27 RLN H042 H5 H 0 0 N N N -43.924 -30.728 0.486 -5.957 1.804 -0.895 H042 RLN 28 RLN H041 H6 H 0 0 N N N -45.461 -31.201 1.287 -5.957 1.808 0.885 H041 RLN 29 RLN H061 H7 H 0 0 N N N -46.501 -33.379 0.774 -4.359 0.460 -2.134 H061 RLN 30 RLN H071 H8 H 0 0 N N N -46.763 -35.176 -0.900 -2.142 -0.612 -2.131 H071 RLN 31 RLN H091 H9 H 0 0 N N N -44.953 -35.332 -3.984 -0.547 -1.949 0.895 H091 RLN 32 RLN H092 H10 H 0 0 N N N -46.135 -36.173 -2.924 -0.546 -1.952 -0.885 H092 RLN 33 RLN H221 H11 H 0 0 N N N -43.146 -33.930 -2.795 -2.144 -0.603 2.134 H221 RLN 34 RLN H231 H12 H 0 0 N N N -42.873 -32.155 -1.111 -4.358 0.474 2.131 H231 RLN 35 RLN H101 H13 H 0 0 N N N -44.368 -37.584 -2.139 0.144 0.640 0.000 H101 RLN 36 RLN H1 H14 H 0 1 N N N -42.763 -31.824 3.684 -8.868 -0.239 -0.000 H1 RLN 37 # 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 RLN C19 S20 SING Y N 1 RLN C19 C18 DOUB Y N 2 RLN S20 C21 SING Y N 3 RLN C18 C17 SING Y N 4 RLN O12 C11 DOUB N N 5 RLN C21 C17 DOUB Y N 6 RLN C21 C13 SING Y N 7 RLN C17 N16 SING Y N 8 RLN C11 C13 SING N N 9 RLN C11 N10 SING N N 10 RLN C13 C14 DOUB Y N 11 RLN N16 C15 DOUB Y N 12 RLN C09 N10 SING N N 13 RLN C09 C08 SING N N 14 RLN C14 C15 SING Y N 15 RLN C22 C08 DOUB Y N 16 RLN C22 C23 SING Y N 17 RLN C08 C07 SING Y N 18 RLN C23 C05 DOUB Y N 19 RLN C07 C06 DOUB Y N 20 RLN C05 C06 SING Y N 21 RLN C05 C04 SING N N 22 RLN C04 C02 SING N N 23 RLN C02 O03 DOUB N N 24 RLN C02 O01 SING N N 25 RLN C18 H181 SING N N 26 RLN C15 H151 SING N N 27 RLN C14 H141 SING N N 28 RLN C19 H191 SING N N 29 RLN C04 H042 SING N N 30 RLN C04 H041 SING N N 31 RLN C06 H061 SING N N 32 RLN C07 H071 SING N N 33 RLN C09 H091 SING N N 34 RLN C09 H092 SING N N 35 RLN C22 H221 SING N N 36 RLN C23 H231 SING N N 37 RLN N10 H101 SING N N 38 RLN O01 H1 SING N N 39 # 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 RLN SMILES ACDLabs 12.01 "O=C(O)Cc1ccc(cc1)CNC(=O)c1ccnc2ccsc12" RLN InChI InChI 1.06 "InChI=1S/C17H14N2O3S/c20-15(21)9-11-1-3-12(4-2-11)10-19-17(22)13-5-7-18-14-6-8-23-16(13)14/h1-8H,9-10H2,(H,19,22)(H,20,21)" RLN InChIKey InChI 1.06 CLXWTDODTCGGCR-UHFFFAOYSA-N RLN SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1ccc(CNC(=O)c2ccnc3ccsc23)cc1" RLN SMILES CACTVS 3.385 "OC(=O)Cc1ccc(CNC(=O)c2ccnc3ccsc23)cc1" RLN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)CNC(=O)c2ccnc3c2scc3" RLN SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)CNC(=O)c2ccnc3c2scc3" # 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 RLN "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid" RLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[(thieno[3,2-b]pyridin-7-ylcarbonylamino)methyl]phenyl]ethanoic 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 RLN "Create component" 2022-06-23 RCSB RLN "Initial release" 2022-07-06 RCSB #