data_M9N # _chem_comp.id M9N _chem_comp.name "2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 Cl N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-09 _chem_comp.pdbx_modified_date 2019-12-27 _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 278.779 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M9N _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 6T2H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M9N C10 C1 C 0 1 Y N N 0.114 -5.712 5.299 2.410 -1.555 -0.022 C10 M9N 1 M9N C13 C2 C 0 1 Y N N 1.857 -7.165 6.372 2.350 0.948 -0.012 C13 M9N 2 M9N C15 C3 C 0 1 N N N 4.104 -7.922 7.133 1.344 3.129 0.422 C15 M9N 3 M9N C01 C4 C 0 1 N N S 3.823 -5.653 6.437 -0.123 1.186 0.347 C01 M9N 4 M9N C03 C5 C 0 1 N N N 6.371 -4.652 6.011 -2.865 0.494 0.600 C03 M9N 5 M9N C04 C6 C 0 1 N N N 7.339 -3.540 5.635 -4.093 -0.109 -0.030 C04 M9N 6 M9N C07 C7 C 0 1 Y N N 2.366 -5.924 6.018 1.141 0.358 0.164 C07 M9N 7 M9N C08 C8 C 0 1 Y N N 1.354 -5.072 5.453 1.200 -1.031 0.156 C08 M9N 8 M9N C11 C9 C 0 1 N N N -1.119 -5.066 4.683 2.717 -3.030 -0.072 C11 M9N 9 M9N N14 N1 N 0 1 N N N 2.705 -8.130 6.940 2.508 2.345 -0.033 N14 M9N 10 M9N N16 N2 N 0 1 N N N 4.690 -6.828 6.374 0.128 2.542 -0.161 N16 M9N 11 M9N O05 O1 O 0 1 N N N 8.567 -3.774 5.718 -5.242 -0.169 0.662 O05 M9N 12 M9N O06 O2 O 0 1 N N N 6.974 -2.408 5.203 -4.045 -0.539 -1.158 O06 M9N 13 M9N S02 S1 S 0 1 N N N 4.626 -4.212 5.710 -1.487 0.428 -0.578 S02 M9N 14 M9N S12 S2 S 0 1 Y N N 0.232 -7.284 5.948 3.596 -0.268 -0.197 S12 M9N 15 M9N CL1 CL1 CL 0 0 N N N 1.626 -3.406 4.866 -0.213 -2.017 0.365 CL09 M9N 16 M9N H1 H1 H 0 1 N N N 4.626 -8.848 6.849 1.282 3.095 1.510 H1 M9N 17 M9N H2 H2 H 0 1 N N N 4.271 -7.720 8.201 1.448 4.163 0.094 H2 M9N 18 M9N H3 H3 H 0 1 N N N 3.764 -5.384 7.502 -0.380 1.233 1.405 H3 M9N 19 M9N H4 H4 H 0 1 N N N 6.615 -5.545 5.416 -3.065 1.531 0.867 H4 M9N 20 M9N H5 H5 H 0 1 N N N 6.496 -4.878 7.080 -2.603 -0.068 1.497 H5 M9N 21 M9N H6 H6 H 0 1 N N N -1.959 -5.776 4.713 2.643 -3.381 -1.102 H6 M9N 22 M9N H7 H7 H 0 1 N N N -1.382 -4.162 5.252 3.727 -3.204 0.299 H7 M9N 23 M9N H8 H8 H 0 1 N N N -0.907 -4.793 3.639 2.003 -3.571 0.549 H8 M9N 24 M9N H9 H9 H 0 1 N N N 2.329 -8.328 7.845 3.330 2.766 -0.327 H9 M9N 25 M9N H10 H10 H 0 1 N N N 4.799 -7.108 5.420 0.170 2.549 -1.169 H10 M9N 26 M9N H12 H12 H 0 1 N N N 9.055 -3.014 5.424 -6.003 -0.564 0.216 H12 M9N 27 # # 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 M9N C11 C10 SING N N 1 M9N CL1 C08 SING N N 2 M9N O06 C04 DOUB N N 3 M9N C10 C08 DOUB Y N 4 M9N C10 S12 SING Y N 5 M9N C08 C07 SING Y N 6 M9N C04 O05 SING N N 7 M9N C04 C03 SING N N 8 M9N S02 C03 SING N N 9 M9N S02 C01 SING N N 10 M9N S12 C13 SING Y N 11 M9N C07 C13 DOUB Y N 12 M9N C07 C01 SING N N 13 M9N C13 N14 SING N N 14 M9N N16 C01 SING N N 15 M9N N16 C15 SING N N 16 M9N N14 C15 SING N N 17 M9N C15 H1 SING N N 18 M9N C15 H2 SING N N 19 M9N C01 H3 SING N N 20 M9N C03 H4 SING N N 21 M9N C03 H5 SING N N 22 M9N C11 H6 SING N N 23 M9N C11 H7 SING N N 24 M9N C11 H8 SING N N 25 M9N N14 H9 SING N N 26 M9N N16 H10 SING N N 27 M9N O05 H12 SING N N 28 # # 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 M9N InChI InChI 1.03 "InChI=1S/C9H11ClN2O2S2/c1-4-7(10)6-8(15-2-5(13)14)11-3-12-9(6)16-4/h8,11-12H,2-3H2,1H3,(H,13,14)/t8-/m0/s1" M9N InChIKey InChI 1.03 YXTHLXJCVDULSY-QMMMGPOBSA-N M9N SMILES_CANONICAL CACTVS 3.385 "Cc1sc2NCN[C@@H](SCC(O)=O)c2c1Cl" M9N SMILES CACTVS 3.385 "Cc1sc2NCN[CH](SCC(O)=O)c2c1Cl" M9N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c2c(s1)NCN[C@H]2SCC(=O)O)Cl" M9N SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c2c(s1)NCNC2SCC(=O)O)Cl" # _pdbx_chem_comp_identifier.comp_id M9N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]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 M9N "Create component" 2019-10-09 PDBE M9N "Initial release" 2020-01-01 RCSB ##