data_T0A # _chem_comp.id T0A _chem_comp.name 5-deazatetrahydropterin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-08 _chem_comp.pdbx_modified_date 2019-12-13 _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 166.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T0A _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 6Q57 _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 T0A NAH N1 N 0 1 N N N -0.722 19.759 -27.142 1.903 -0.747 -0.002 NAH T0A 1 T0A CAL C1 C 0 1 N N N 0.527 19.399 -26.717 0.696 -1.349 -0.033 CAL T0A 2 T0A OAB O1 O 0 1 N N N 1.303 18.690 -27.655 0.610 -2.566 -0.060 OAB T0A 3 T0A CAK C2 C 0 1 N N N 1.068 19.674 -25.461 -0.456 -0.553 -0.033 CAK T0A 4 T0A CAE C3 C 0 1 N N N 2.401 19.282 -25.027 -1.808 -1.211 -0.071 CAE T0A 5 T0A CAC C4 C 0 1 N N N 2.618 19.282 -23.469 -2.885 -0.244 0.425 CAC T0A 6 T0A CAD C5 C 0 1 N N N 1.998 20.570 -22.869 -2.737 1.086 -0.327 CAD T0A 7 T0A NAG N2 N 0 1 N N N 0.589 20.760 -23.282 -1.422 1.649 0.007 NAG T0A 8 T0A CAJ C6 C 0 1 N N N 0.194 20.390 -24.621 -0.315 0.822 -0.002 CAJ T0A 9 T0A NAF N3 N 0 1 N N N -1.069 20.803 -24.953 0.910 1.365 0.022 NAF T0A 10 T0A CAI C7 C 0 1 N N N -1.446 20.455 -26.201 1.989 0.611 0.023 CAI T0A 11 T0A NAA N4 N 0 1 N N N -2.806 20.868 -26.618 3.223 1.205 0.049 NAA T0A 12 T0A H1 H1 H 0 1 N N N -1.076 19.537 -28.051 2.711 -1.283 0.006 H1 T0A 13 T0A H3 H3 H 0 1 N N N 2.596 18.265 -25.399 -2.036 -1.510 -1.094 H3 T0A 14 T0A H4 H4 H 0 1 N N N 3.124 19.981 -25.473 -1.797 -2.096 0.566 H4 T0A 15 T0A H5 H5 H 0 1 N N N 2.130 18.399 -23.029 -3.871 -0.665 0.232 H5 T0A 16 T0A H6 H6 H 0 1 N N N 3.695 19.254 -23.247 -2.759 -0.075 1.494 H6 T0A 17 T0A H7 H7 H 0 1 N N N 2.039 20.505 -21.772 -2.802 0.912 -1.401 H7 T0A 18 T0A H8 H8 H 0 1 N N N 2.586 21.436 -23.207 -3.523 1.774 -0.017 H8 T0A 19 T0A H9 H9 H 0 1 N N N -3.390 21.377 -25.985 4.024 0.659 0.049 H9 T0A 20 T0A H10 H10 H 0 1 N N N -3.140 20.638 -27.532 3.295 2.172 0.067 H10 T0A 21 T0A H2 H2 H 0 1 N N N 0.381 21.732 -23.173 -1.332 2.589 0.230 H2 T0A 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 T0A OAB CAL DOUB N N 1 T0A NAH CAL SING N N 2 T0A NAH CAI SING N N 3 T0A CAL CAK SING N N 4 T0A NAA CAI SING N N 5 T0A CAI NAF DOUB N N 6 T0A CAK CAE SING N N 7 T0A CAK CAJ DOUB N N 8 T0A CAE CAC SING N N 9 T0A NAF CAJ SING N N 10 T0A CAJ NAG SING N N 11 T0A CAC CAD SING N N 12 T0A NAG CAD SING N N 13 T0A NAH H1 SING N N 14 T0A CAE H3 SING N N 15 T0A CAE H4 SING N N 16 T0A CAC H5 SING N N 17 T0A CAC H6 SING N N 18 T0A CAD H7 SING N N 19 T0A CAD H8 SING N N 20 T0A NAA H9 SING N N 21 T0A NAA H10 SING N N 22 T0A NAG H2 SING N N 23 # # 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 T0A InChI InChI 1.03 "InChI=1S/C7H10N4O/c8-7-10-5-4(6(12)11-7)2-1-3-9-5/h1-3H2,(H4,8,9,10,11,12)" T0A InChIKey InChI 1.03 PRQFDDYAWVNJMM-UHFFFAOYSA-N T0A SMILES_CANONICAL CACTVS 3.385 "NC1=NC2=C(CCCN2)C(=O)N1" T0A SMILES CACTVS 3.385 "NC1=NC2=C(CCCN2)C(=O)N1" T0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC2=C(NC1)N=C(NC2=O)N" T0A SMILES "OpenEye OEToolkits" 2.0.6 "C1CC2=C(NC1)N=C(NC2=O)N" # _pdbx_chem_comp_identifier.comp_id T0A _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-azanyl-5,6,7,8-tetrahydro-3~{H}-pyrido[2,3-d]pyrimidin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T0A "Create component" 2018-12-08 EBI T0A "Initial release" 2019-12-18 RCSB ##