data_1PK # _chem_comp.id 1PK _chem_comp.name 1H-perimidin-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-20 _chem_comp.pdbx_modified_date 2013-04-26 _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 183.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1PK _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 4K8K _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 1PK N14 N14 N 0 1 N N N 24.461 7.427 -38.835 3.729 0.049 0.007 N14 1PK 1 1PK C11 C11 C 0 1 N N N 24.878 6.372 -39.583 2.357 0.030 -0.000 C11 1PK 2 1PK N5 N5 N 0 1 N N N 25.255 5.212 -38.986 1.716 -1.181 0.001 N5 1PK 3 1PK N7 N7 N 0 1 N N N 24.905 6.511 -40.944 1.712 1.171 -0.003 N7 1PK 4 1PK C3 C3 C 0 1 Y N N 25.317 5.478 -41.721 0.353 1.216 -0.005 C3 1PK 5 1PK C8 C8 C 0 1 Y N N 25.348 5.626 -43.110 -0.348 2.413 -0.002 C8 1PK 6 1PK C13 C13 C 0 1 Y N N 25.778 4.556 -43.904 -1.738 2.411 0.002 C13 1PK 7 1PK C10 C10 C 0 1 Y N N 26.170 3.349 -43.321 -2.453 1.248 0.004 C10 1PK 8 1PK C4 C4 C 0 1 Y N N 26.134 3.196 -41.928 -1.783 0.012 0.001 C4 1PK 9 1PK C1 C1 C 0 1 Y N N 25.713 4.274 -41.130 -0.372 -0.000 -0.004 C1 1PK 10 1PK C9 C9 C 0 1 Y N N 26.527 1.994 -41.319 -2.473 -1.213 0.003 C9 1PK 11 1PK C12 C12 C 0 1 Y N N 26.480 1.868 -39.926 -1.775 -2.385 0.001 C12 1PK 12 1PK C6 C6 C 0 1 Y N N 26.053 2.942 -39.135 -0.383 -2.403 -0.003 C6 1PK 13 1PK C2 C2 C 0 1 Y N N 25.663 4.145 -39.728 0.326 -1.222 -0.006 C2 1PK 14 1PK H1 H1 H 0 1 N N N 24.184 8.278 -39.281 4.225 -0.784 0.013 H1 1PK 15 1PK H2 H2 H 0 1 N N N 24.431 7.353 -37.838 4.202 0.896 0.002 H2 1PK 16 1PK H3 H3 H 0 1 N N N 25.233 5.140 -37.989 2.228 -2.004 0.007 H3 1PK 17 1PK H4 H4 H 0 1 N N N 25.043 6.556 -43.566 0.188 3.350 -0.003 H4 1PK 18 1PK H5 H5 H 0 1 N N N 25.807 4.665 -44.978 -2.266 3.353 0.004 H5 1PK 19 1PK H6 H6 H 0 1 N N N 26.502 2.532 -43.945 -3.533 1.278 0.008 H6 1PK 20 1PK H7 H7 H 0 1 N N N 26.866 1.167 -41.925 -3.553 -1.226 0.007 H7 1PK 21 1PK H8 H8 H 0 1 N N N 26.774 0.939 -39.459 -2.315 -3.321 0.003 H8 1PK 22 1PK H9 H9 H 0 1 N N N 26.025 2.839 -38.060 0.143 -3.347 -0.004 H9 1PK 23 # 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 1PK C13 C10 DOUB Y N 1 1PK C13 C8 SING Y N 2 1PK C10 C4 SING Y N 3 1PK C8 C3 DOUB Y N 4 1PK C4 C9 DOUB Y N 5 1PK C4 C1 SING Y N 6 1PK C3 C1 SING Y N 7 1PK C3 N7 SING N N 8 1PK C9 C12 SING Y N 9 1PK C1 C2 DOUB Y N 10 1PK N7 C11 DOUB N N 11 1PK C12 C6 DOUB Y N 12 1PK C2 C6 SING Y N 13 1PK C2 N5 SING N N 14 1PK C11 N5 SING N N 15 1PK C11 N14 SING N N 16 1PK N14 H1 SING N N 17 1PK N14 H2 SING N N 18 1PK N5 H3 SING N N 19 1PK C8 H4 SING N N 20 1PK C13 H5 SING N N 21 1PK C10 H6 SING N N 22 1PK C9 H7 SING N N 23 1PK C12 H8 SING N N 24 1PK C6 H9 SING N N 25 # 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 1PK SMILES ACDLabs 12.01 "N=3c2cccc1cccc(c12)NC=3N" 1PK InChI InChI 1.03 "InChI=1S/C11H9N3/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H,(H3,12,13,14)" 1PK InChIKey InChI 1.03 UNDUSVBXIVZGOQ-UHFFFAOYSA-N 1PK SMILES_CANONICAL CACTVS 3.370 "NC1=Nc2cccc3cccc(N1)c23" 1PK SMILES CACTVS 3.370 "NC1=Nc2cccc3cccc(N1)c23" 1PK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cccc3c2c(c1)NC(=N3)N" 1PK SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cccc3c2c(c1)NC(=N3)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 1PK "SYSTEMATIC NAME" ACDLabs 12.01 1H-perimidin-2-amine 1PK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1H-perimidin-2-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1PK "Create component" 2013-04-20 RCSB 1PK "Initial release" 2013-05-01 RCSB #