data_J9T # _chem_comp.id J9T _chem_comp.name "methyl 2-azanylpyridine-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-13 _chem_comp.pdbx_modified_date 2020-02-21 _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 152.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J9T _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 6QOK _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 J9T C01 C1 C 0 1 N N N -23.041 20.535 -12.256 3.888 -0.097 0.001 C01 J9T 1 J9T O02 O1 O 0 1 N N N -22.463 19.291 -12.541 2.521 -0.585 0.000 O02 J9T 2 J9T C03 C2 C 0 1 N N N -21.081 19.319 -12.565 1.542 0.340 -0.000 C03 J9T 3 J9T O04 O2 O 0 1 N N N -20.477 20.363 -12.450 1.822 1.521 -0.001 O04 J9T 4 J9T C05 C3 C 0 1 Y N N -20.374 18.008 -12.682 0.123 -0.084 -0.001 C05 J9T 5 J9T C06 C4 C 0 1 Y N N -21.091 16.810 -12.740 -0.221 -1.441 -0.000 C06 J9T 6 J9T C07 C5 C 0 1 Y N N -20.410 15.608 -12.809 -1.555 -1.797 -0.000 C07 J9T 7 J9T N08 N1 N 0 1 Y N N -19.073 15.620 -12.839 -2.502 -0.879 -0.000 N08 J9T 8 J9T C09 C6 C 0 1 Y N N -18.389 16.763 -12.797 -2.225 0.415 -0.001 C09 J9T 9 J9T N10 N2 N 0 1 N N N -16.988 16.711 -12.826 -3.262 1.340 -0.001 N10 J9T 10 J9T C11 C7 C 0 1 Y N N -18.997 17.996 -12.709 -0.906 0.858 0.004 C11 J9T 11 J9T H1 H1 H 0 1 N N N -24.137 20.439 -12.253 4.576 -0.943 0.001 H1 J9T 12 J9T H2 H2 H 0 1 N N N -22.701 20.880 -11.268 4.058 0.508 -0.890 H2 J9T 13 J9T H3 H3 H 0 1 N N N -22.739 21.264 -13.023 4.057 0.509 0.890 H3 J9T 14 J9T H4 H4 H 0 1 N N N -22.171 16.823 -12.731 0.547 -2.201 -0.000 H4 J9T 15 J9T H5 H5 H 0 1 N N N -20.950 14.673 -12.838 -1.827 -2.842 -0.000 H5 J9T 16 J9T H6 H6 H 0 1 N N N -16.690 15.758 -12.877 -4.183 1.037 -0.001 H6 J9T 17 J9T H7 H7 H 0 1 N N N -16.653 17.208 -13.626 -3.064 2.290 -0.002 H7 J9T 18 J9T H8 H8 H 0 1 N N N -18.422 18.909 -12.663 -0.683 1.915 0.004 H8 J9T 19 # # 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 J9T N08 C07 DOUB Y N 1 J9T N08 C09 SING Y N 2 J9T N10 C09 SING N N 3 J9T C07 C06 SING Y N 4 J9T C09 C11 DOUB Y N 5 J9T C06 C05 DOUB Y N 6 J9T C11 C05 SING Y N 7 J9T C05 C03 SING N N 8 J9T C03 O02 SING N N 9 J9T C03 O04 DOUB N N 10 J9T O02 C01 SING N N 11 J9T C01 H1 SING N N 12 J9T C01 H2 SING N N 13 J9T C01 H3 SING N N 14 J9T C06 H4 SING N N 15 J9T C07 H5 SING N N 16 J9T N10 H6 SING N N 17 J9T N10 H7 SING N N 18 J9T C11 H8 SING N N 19 # # 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 J9T InChI InChI 1.03 "InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3,(H2,8,9)" J9T InChIKey InChI 1.03 SVWWNEYBEFASMP-UHFFFAOYSA-N J9T SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccnc(N)c1" J9T SMILES CACTVS 3.385 "COC(=O)c1ccnc(N)c1" J9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccnc(c1)N" J9T SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccnc(c1)N" # _pdbx_chem_comp_identifier.comp_id J9T _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 "methyl 2-azanylpyridine-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J9T "Create component" 2019-02-13 RCSB J9T "Initial release" 2020-02-26 RCSB ##