data_USD # _chem_comp.id USD _chem_comp.name "(E)-1-(pyrimidin-2-yl)methanimine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-28 _chem_comp.pdbx_modified_date 2020-06-05 _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 107.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code USD _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 5RHB _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 USD N1 N1 N 0 1 Y N N 5.404 -3.353 21.778 0.087 -1.007 0.000 N1 USD 1 USD C4 C1 C 0 1 Y N N 7.366 -1.752 22.750 -1.711 1.002 -0.000 C4 USD 2 USD N N2 N 0 1 N N N 6.134 -5.106 19.773 2.786 -0.367 -0.000 N USD 3 USD C C2 C 0 1 N N N 6.885 -4.076 19.956 1.914 0.585 -0.000 C USD 4 USD C1 C3 C 0 1 Y N N 6.610 -3.247 21.189 0.468 0.264 0.000 C1 USD 5 USD N2 N3 N 0 1 Y N N 7.608 -2.466 21.637 -0.414 1.253 0.000 N2 USD 6 USD C3 C4 C 0 1 Y N N 6.168 -1.793 23.426 -2.145 -0.317 -0.000 C3 USD 7 USD C2 C5 C 0 1 Y N N 5.212 -2.633 22.894 -1.194 -1.327 -0.000 C2 USD 8 USD H1 H1 H 0 1 N N N 8.150 -1.115 23.132 -2.425 1.812 -0.000 H1 USD 9 USD H2 H2 H 0 1 N N N 5.455 -5.209 20.500 2.495 -1.292 0.000 H2 USD 10 USD H3 H3 H 0 1 N N N 7.672 -3.818 19.263 2.238 1.615 -0.001 H3 USD 11 USD H4 H4 H 0 1 N N N 5.988 -1.206 24.315 -3.199 -0.551 0.000 H4 USD 12 USD H5 H5 H 0 1 N N N 4.262 -2.715 23.401 -1.498 -2.364 -0.000 H5 USD 13 # # 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 USD N C DOUB N N 1 USD C C1 SING N N 2 USD C1 N2 DOUB Y N 3 USD C1 N1 SING Y N 4 USD N2 C4 SING Y N 5 USD N1 C2 DOUB Y N 6 USD C4 C3 DOUB Y N 7 USD C2 C3 SING Y N 8 USD C4 H1 SING N N 9 USD N H2 SING N N 10 USD C H3 SING N N 11 USD C3 H4 SING N N 12 USD C2 H5 SING N N 13 # # 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 USD SMILES ACDLabs 12.01 n1cccnc1/C=N USD InChI InChI 1.03 "InChI=1S/C5H5N3/c6-4-5-7-2-1-3-8-5/h1-4,6H/b6-4+" USD InChIKey InChI 1.03 KSQIQMUQPXONCB-GQCTYLIASA-N USD SMILES_CANONICAL CACTVS 3.385 N=Cc1ncccn1 USD SMILES CACTVS 3.385 N=Cc1ncccn1 USD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/c1ncccn1" USD SMILES "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1)C=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 USD "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-1-(pyrimidin-2-yl)methanimine" USD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 pyrimidin-2-ylmethanimine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site USD "Create component" 2020-05-28 RCSB USD "Initial release" 2020-06-10 RCSB ##