data_CGW # _chem_comp.id CGW _chem_comp.name "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-27 _chem_comp.pdbx_modified_date 2018-02-23 _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 257.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CGW _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 6F29 _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 CGW N N1 N 0 1 N N N -4.333 30.251 -12.807 -2.229 -1.056 1.262 N CGW 1 CGW CA C1 C 0 1 N N S -3.153 29.790 -13.533 -2.200 0.193 0.489 CA CGW 2 CGW C C2 C 0 1 N N N -2.117 30.868 -13.368 -3.608 0.600 0.139 C CGW 3 CGW O O1 O 0 1 N N N -2.543 31.927 -12.849 -3.874 1.872 -0.199 O CGW 4 CGW CB C3 C 0 1 N N N -3.406 29.539 -15.028 -1.397 -0.021 -0.796 CB CGW 5 CGW OXT O2 O 0 1 N N N -0.964 30.603 -13.754 -4.497 -0.217 0.164 OXT CGW 6 CGW CAF C4 C 0 1 N N N -7.869 27.847 -15.810 3.186 1.056 0.510 CAF CGW 7 CGW CAG C5 C 0 1 N N N -6.299 29.857 -15.618 0.726 1.937 -0.108 CAG CGW 8 CGW CAL C6 C 0 1 N N N -6.536 27.532 -15.527 2.155 -0.013 0.169 CAL CGW 9 CGW CAM C7 C 0 1 N N N -5.670 28.603 -15.421 0.927 0.426 -0.139 CAM CGW 10 CGW CAN C8 C 0 1 N N N -6.054 26.288 -15.371 2.400 -1.421 0.157 CAN CGW 11 CGW CAO C9 C 0 1 N N N -3.841 27.147 -14.990 0.193 -1.813 -0.465 CAO CGW 12 CGW NAI N2 N 0 1 N N N -4.692 26.045 -15.090 1.418 -2.280 -0.158 NAI CGW 13 CGW NAQ N3 N 0 1 N N N -4.341 28.395 -15.162 -0.053 -0.496 -0.458 NAQ CGW 14 CGW OAC O3 O 0 1 N N N -6.799 25.308 -15.451 3.508 -1.844 0.434 OAC CGW 15 CGW OAD O4 O 0 1 N N N -2.653 26.951 -14.755 -0.696 -2.591 -0.750 OAD CGW 16 CGW SAJ S1 S 0 1 N N N -8.073 29.586 -15.395 2.438 2.591 -0.157 SAJ CGW 17 CGW H1 H1 H 0 1 N N N -4.099 30.394 -11.845 -2.675 -0.917 2.157 H1 CGW 18 CGW H2 H2 H 0 1 N N N -4.653 31.112 -13.203 -2.682 -1.792 0.743 H2 CGW 19 CGW H4 H4 H 0 1 N N N -2.779 28.860 -13.079 -1.732 0.978 1.083 H4 CGW 20 CGW H5 H5 H 0 1 N N N -1.832 32.553 -12.778 -4.792 2.085 -0.415 H5 CGW 21 CGW H6 H6 H 0 1 N N N -2.456 29.303 -15.530 -1.899 -0.762 -1.418 H6 CGW 22 CGW H7 H7 H 0 1 N N N -3.849 30.436 -15.485 -1.324 0.920 -1.339 H7 CGW 23 CGW H8 H8 H 0 1 N N N -8.082 27.682 -16.877 3.320 1.131 1.589 H8 CGW 24 CGW H9 H9 H 0 1 N N N -8.545 27.228 -15.201 4.135 0.845 0.017 H9 CGW 25 CGW H10 H10 H 0 1 N N N -5.931 30.586 -14.881 0.163 2.268 -0.980 H10 CGW 26 CGW H11 H11 H 0 1 N N N -6.096 30.228 -16.634 0.225 2.239 0.812 H11 CGW 27 CGW H12 H12 H 0 1 N N N -4.348 25.114 -14.967 1.590 -3.235 -0.165 H12 CGW 28 # 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 CGW CAF CAL SING N N 1 CGW CAF SAJ SING N N 2 CGW CAG CAM SING N N 3 CGW CAG SAJ SING N N 4 CGW CAL CAM DOUB N N 5 CGW CAL CAN SING N N 6 CGW OAC CAN DOUB N N 7 CGW CAM NAQ SING N N 8 CGW CAN NAI SING N N 9 CGW NAQ CB SING N N 10 CGW NAQ CAO SING N N 11 CGW NAI CAO SING N N 12 CGW CB CA SING N N 13 CGW CAO OAD DOUB N N 14 CGW OXT C DOUB N N 15 CGW CA C SING N N 16 CGW CA N SING N N 17 CGW C O SING N N 18 CGW N H1 SING N N 19 CGW N H2 SING N N 20 CGW CA H4 SING N N 21 CGW O H5 SING N N 22 CGW CB H6 SING N N 23 CGW CB H7 SING N N 24 CGW CAF H8 SING N N 25 CGW CAF H9 SING N N 26 CGW CAG H10 SING N N 27 CGW CAG H11 SING N N 28 CGW NAI H12 SING N N 29 # 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 CGW InChI InChI 1.03 "InChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1" CGW InChIKey InChI 1.03 PETHBUJXGHVGGK-YFKPBYRVSA-N CGW SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O" CGW SMILES CACTVS 3.385 "N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O" CGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C2=C(CS1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N" CGW SMILES "OpenEye OEToolkits" 2.0.6 "C1C2=C(CS1)N(C(=O)NC2=O)CC(C(=O)O)N" # 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 CGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-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 CGW "Create component" 2017-11-27 EBI CGW "Initial release" 2018-02-28 RCSB #