data_MD6 # _chem_comp.id MD6 _chem_comp.name "N-[(3-hydroxypyridin-2-yl)carbonyl]glycine" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-11 _chem_comp.pdbx_modified_date 2012-03-02 _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 196.160 _chem_comp.one_letter_code G _chem_comp.three_letter_code MD6 _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 3T3Y _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 MD6 C C1 C 0 1 N N N -4.555 2.015 -1.034 3.588 0.287 0.004 C MD6 1 MD6 N N1 N 0 1 N N N -3.351 2.333 1.015 1.177 0.010 -0.002 N MD6 2 MD6 O O1 O 0 1 N N N -4.961 1.246 -1.895 3.353 1.472 0.012 O MD6 3 MD6 CA C2 C 0 1 N N N -4.254 1.501 0.352 2.455 -0.707 -0.005 CA MD6 4 MD6 N2 N2 N 0 1 Y N N -1.596 2.428 4.261 -1.282 1.373 0.003 N2 MD6 5 MD6 OXT O2 O 0 1 N Y N -4.346 3.290 -1.302 4.859 -0.145 -0.002 OXT MD6 6 MD6 C3 C3 C 0 1 N N N -2.992 2.036 2.355 0.019 -0.678 -0.009 C3 MD6 7 MD6 O3 O3 O 0 1 N N N -3.466 1.041 2.888 0.034 -1.894 -0.018 O3 MD6 8 MD6 C4 C4 C 0 1 Y N N -2.039 2.883 3.084 -1.271 0.045 -0.006 C4 MD6 9 MD6 O4 O4 O 0 1 N N N -2.136 4.509 1.348 -2.462 -2.031 -0.023 O4 MD6 10 MD6 C5 C5 C 0 1 Y N N -0.713 3.139 4.965 -2.406 2.054 0.006 C5 MD6 11 MD6 C6 C6 C 0 1 Y N N -0.272 4.359 4.489 -3.634 1.408 0.000 C6 MD6 12 MD6 C7 C7 C 0 1 Y N N -0.740 4.856 3.264 -3.675 0.026 -0.010 C7 MD6 13 MD6 C8 C8 C 0 1 Y N N -1.643 4.090 2.544 -2.471 -0.674 -0.013 C8 MD6 14 MD6 H2 HN1 H 0 1 N Y N -2.962 3.129 0.551 1.165 0.980 0.005 H2 MD6 15 MD6 HA2 H2 H 0 1 N N N -5.190 1.461 0.928 2.522 -1.326 -0.899 HA2 MD6 16 MD6 HA3 H2A H 0 1 N N N -3.818 0.495 0.271 2.519 -1.339 0.881 HA3 MD6 17 MD6 HXT HO2 H 0 1 N Y N -4.557 3.461 -2.212 5.552 0.530 0.004 HXT MD6 18 MD6 HO4 HO4 H 0 1 N N N -1.760 5.353 1.128 -2.461 -2.430 0.858 HO4 MD6 19 MD6 H5 H5 H 0 1 N N N -0.343 2.761 5.907 -2.373 3.133 0.014 H5 MD6 20 MD6 H6 H6 H 0 1 N N N 0.438 4.934 5.065 -4.550 1.981 0.004 H6 MD6 21 MD6 H7 H7 H 0 1 N N N -0.405 5.812 2.891 -4.619 -0.499 -0.015 H7 MD6 22 # 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 MD6 O C DOUB N N 1 MD6 OXT C SING N N 2 MD6 C CA SING N N 3 MD6 CA N SING N N 4 MD6 N C3 SING N N 5 MD6 N H2 SING N N 6 MD6 CA HA2 SING N N 7 MD6 CA HA3 SING N N 8 MD6 C4 N2 DOUB Y N 9 MD6 N2 C5 SING Y N 10 MD6 OXT HXT SING N N 11 MD6 C3 O3 DOUB N N 12 MD6 C3 C4 SING N N 13 MD6 C8 C4 SING Y N 14 MD6 O4 C8 SING N N 15 MD6 O4 HO4 SING N N 16 MD6 C6 C5 DOUB Y N 17 MD6 C5 H5 SING N N 18 MD6 C7 C6 SING Y N 19 MD6 C6 H6 SING N N 20 MD6 C8 C7 DOUB Y N 21 MD6 C7 H7 SING N N 22 # 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 MD6 SMILES ACDLabs 12.01 "O=C(c1ncccc1O)NCC(=O)O" MD6 InChI InChI 1.03 "InChI=1S/C8H8N2O4/c11-5-2-1-3-9-7(5)8(14)10-4-6(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)" MD6 InChIKey InChI 1.03 IZQMRNMMPSNPJM-UHFFFAOYSA-N MD6 SMILES_CANONICAL CACTVS 3.370 "OC(=O)CNC(=O)c1ncccc1O" MD6 SMILES CACTVS 3.370 "OC(=O)CNC(=O)c1ncccc1O" MD6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(nc1)C(=O)NCC(=O)O)O" MD6 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(c(nc1)C(=O)NCC(=O)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 MD6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3-hydroxypyridin-2-yl)carbonyl]glycine" MD6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[(3-oxidanylpyridin-2-yl)carbonylamino]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 MD6 "Create component" 2011-08-11 RCSB #