data_Q5G # _chem_comp.id Q5G _chem_comp.name "3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-23 _chem_comp.pdbx_modified_date 2019-11-08 _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 324.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q5G _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 6UEG _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 Q5G C20 C1 C 0 1 N N N -6.027 -0.854 52.093 6.432 -0.332 0.055 C20 Q5G 1 Q5G C01 C2 C 0 1 Y N N -8.374 -4.960 45.338 -3.598 3.220 0.019 C01 Q5G 2 Q5G C02 C3 C 0 1 Y N N -8.985 -6.171 44.953 -4.808 2.579 0.207 C02 Q5G 3 Q5G C03 C4 C 0 1 Y N N -8.712 -7.371 45.630 -4.869 1.198 0.239 C03 Q5G 4 Q5G C04 C5 C 0 1 Y N N -7.813 -7.380 46.721 -3.713 0.449 0.081 C04 Q5G 5 Q5G C05 C6 C 0 1 Y N N -7.194 -6.172 47.117 -2.495 1.097 -0.106 C05 Q5G 6 Q5G C06 C7 C 0 1 Y N N -7.484 -4.968 46.406 -2.440 2.481 -0.138 C06 Q5G 7 Q5G N07 N1 N 0 1 N N N -6.272 -6.192 48.257 -1.320 0.342 -0.261 N07 Q5G 8 Q5G C08 C8 C 0 1 N N N -6.372 -7.207 49.247 -1.463 -1.100 -0.530 C08 Q5G 9 Q5G C09 C9 C 0 1 N N R -7.330 -8.352 48.910 -2.580 -1.632 0.379 C09 Q5G 10 Q5G O10 O1 O 0 1 N N N -7.489 -8.612 47.487 -3.782 -0.908 0.105 O10 Q5G 11 Q5G C11 C10 C 0 1 N N N -7.052 -9.732 49.535 -2.799 -3.097 0.105 C11 Q5G 12 Q5G O12 O2 O 0 1 N N N -7.762 -10.635 49.193 -3.853 -3.476 -0.361 O12 Q5G 13 Q5G N13 N2 N 0 1 N N N -5.977 -9.957 50.496 -1.824 -3.987 0.378 N13 Q5G 14 Q5G C14 C11 C 0 1 N N N -5.220 -5.141 48.301 -0.104 0.916 -0.168 C14 Q5G 15 Q5G O15 O3 O 0 1 N N N -5.140 -4.284 47.434 -0.010 2.116 -0.023 O15 Q5G 16 Q5G C16 C12 C 0 1 N N N -4.266 -5.116 49.507 1.138 0.066 -0.244 C16 Q5G 17 Q5G S17 S1 S 0 1 N N N -5.214 -4.145 50.754 2.598 1.100 0.059 S17 Q5G 18 Q5G C18 C13 C 0 1 N N N -5.551 -2.466 50.096 3.969 -0.080 -0.071 C18 Q5G 19 Q5G C19 C14 C 0 1 N N N -5.033 -1.371 51.042 5.293 0.649 0.163 C19 Q5G 20 Q5G O21 O4 O 0 1 N N N -7.136 -1.422 52.293 6.208 -1.495 -0.186 O21 Q5G 21 Q5G O22 O5 O 0 1 N N N -5.738 0.161 52.781 7.697 0.087 0.220 O22 Q5G 22 Q5G H1 H1 H 0 1 N N N -8.594 -4.042 44.812 -3.558 4.299 -0.010 H1 Q5G 23 Q5G H2 H2 H 0 1 N N N -9.675 -6.176 44.123 -5.711 3.159 0.331 H2 Q5G 24 Q5G H3 H3 H 0 1 N N N -9.189 -8.288 45.317 -5.817 0.702 0.386 H3 Q5G 25 Q5G H4 H4 H 0 1 N N N -7.004 -4.048 46.703 -1.495 2.982 -0.289 H4 Q5G 26 Q5G H5 H5 H 0 1 N N N -5.370 -7.635 49.399 -1.731 -1.256 -1.575 H5 Q5G 27 Q5G H6 H6 H 0 1 N N N -6.716 -6.739 50.181 -0.528 -1.612 -0.308 H6 Q5G 28 Q5G H7 H7 H 0 1 N N N -8.315 -8.043 49.289 -2.298 -1.494 1.423 H7 Q5G 29 Q5G H8 H8 H 0 1 N N N -5.828 -10.870 50.875 -0.982 -3.684 0.751 H8 Q5G 30 Q5G H9 H9 H 0 1 N N N -5.389 -9.198 50.776 -1.965 -4.931 0.201 H9 Q5G 31 Q5G H10 H10 H 0 1 N N N -4.059 -6.133 49.870 1.088 -0.720 0.509 H10 Q5G 32 Q5G H11 H11 H 0 1 N N N -3.319 -4.618 49.253 1.211 -0.384 -1.234 H11 Q5G 33 Q5G H12 H12 H 0 1 N N N -5.054 -2.359 49.121 3.847 -0.863 0.678 H12 Q5G 34 Q5G H13 H13 H 0 1 N N N -6.637 -2.344 49.970 3.971 -0.526 -1.066 H13 Q5G 35 Q5G H14 H14 H 0 1 N N N -4.160 -1.775 51.576 5.292 1.095 1.158 H14 Q5G 36 Q5G H15 H15 H 0 1 N N N -4.722 -0.515 50.425 5.415 1.431 -0.586 H15 Q5G 37 Q5G H16 H16 H 0 1 N N N -6.449 0.350 53.382 8.394 -0.578 0.137 H16 Q5G 38 # # 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 Q5G C02 C01 DOUB Y N 1 Q5G C02 C03 SING Y N 2 Q5G C01 C06 SING Y N 3 Q5G C03 C04 DOUB Y N 4 Q5G C06 C05 DOUB Y N 5 Q5G C04 C05 SING Y N 6 Q5G C04 O10 SING N N 7 Q5G C05 N07 SING N N 8 Q5G O15 C14 DOUB N N 9 Q5G O10 C09 SING N N 10 Q5G N07 C14 SING N N 11 Q5G N07 C08 SING N N 12 Q5G C14 C16 SING N N 13 Q5G C09 C08 SING N N 14 Q5G C09 C11 SING N N 15 Q5G O12 C11 DOUB N N 16 Q5G C16 S17 SING N N 17 Q5G C11 N13 SING N N 18 Q5G C18 S17 SING N N 19 Q5G C18 C19 SING N N 20 Q5G C19 C20 SING N N 21 Q5G C20 O21 DOUB N N 22 Q5G C20 O22 SING N N 23 Q5G C01 H1 SING N N 24 Q5G C02 H2 SING N N 25 Q5G C03 H3 SING N N 26 Q5G C06 H4 SING N N 27 Q5G C08 H5 SING N N 28 Q5G C08 H6 SING N N 29 Q5G C09 H7 SING N N 30 Q5G N13 H8 SING N N 31 Q5G N13 H9 SING N N 32 Q5G C16 H10 SING N N 33 Q5G C16 H11 SING N N 34 Q5G C18 H12 SING N N 35 Q5G C18 H13 SING N N 36 Q5G C19 H14 SING N N 37 Q5G C19 H15 SING N N 38 Q5G O22 H16 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 Q5G SMILES ACDLabs 12.01 "C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O" Q5G InChI InChI 1.03 "InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1" Q5G InChIKey InChI 1.03 SDNYVGUVTOZEQL-LLVKDONJSA-N Q5G SMILES_CANONICAL CACTVS 3.385 "NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1" Q5G SMILES CACTVS 3.385 "NC(=O)[CH]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1" Q5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N(C[C@@H](O2)C(=O)N)C(=O)CSCCC(=O)O" Q5G SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CSCCC(=O)O" # # 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 Q5G "SYSTEMATIC NAME" ACDLabs 12.01 "3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid" Q5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[2-[(2~{R})-2-aminocarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxidanylidene-ethyl]sulfanylpropanoic 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 Q5G "Create component" 2019-09-23 RCSB Q5G "Initial release" 2019-11-13 RCSB ##