data_5GQ # _chem_comp.id 5GQ _chem_comp.name "7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-24 _chem_comp.pdbx_modified_date 2016-09-23 _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 164.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5GQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5DR4 _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 5GQ C4 C1 C 0 1 N N S 1.256 4.369 9.515 2.382 0.741 -0.061 C4 5GQ 1 5GQ C6 C2 C 0 1 N N N -1.421 3.579 9.480 0.152 -0.889 -0.133 C6 5GQ 2 5GQ N1 N1 N 0 1 N N N -1.051 4.684 8.730 1.334 -1.459 -0.204 N1 5GQ 3 5GQ C7 C3 C 0 1 N N N -2.781 3.279 9.530 -0.970 -1.695 0.189 C7 5GQ 4 5GQ C8 C4 C 0 1 N N N -3.205 2.141 10.189 -2.200 -1.127 0.274 C8 5GQ 5 5GQ O O1 O 0 1 N N N 2.533 4.172 8.943 2.268 0.777 1.363 O 5GQ 6 5GQ C3 C5 C 0 1 N N N 0.889 3.068 10.185 1.111 1.314 -0.696 C3 5GQ 7 5GQ N N2 N 0 1 N N N -0.560 2.744 10.122 -0.026 0.452 -0.356 N 5GQ 8 5GQ C2 C6 C 0 1 N N N -0.979 1.628 10.755 -1.271 1.006 -0.265 C2 5GQ 9 5GQ C1 C7 C 0 1 N N N -2.307 1.290 10.802 -2.346 0.252 0.041 C1 5GQ 10 5GQ C C8 C 0 1 N N N -2.763 0.028 11.490 -3.708 0.889 0.134 C 5GQ 11 5GQ H1 H1 H 0 1 N N N 0.557 5.197 9.326 3.246 1.328 -0.375 H1 5GQ 12 5GQ H5 H5 H 0 1 N N N -3.499 3.932 9.057 -0.848 -2.753 0.366 H5 5GQ 13 5GQ H6 H6 H 0 1 N N N -4.260 1.913 10.225 -3.062 -1.731 0.518 H6 5GQ 14 5GQ H7 H7 H 0 1 N N N 2.811 4.968 8.506 3.040 0.428 1.828 H7 5GQ 15 5GQ H8 H8 H 0 1 N N N 1.447 2.257 9.694 0.933 2.319 -0.313 H8 5GQ 16 5GQ H9 H9 H 0 1 N N N 1.184 3.128 11.243 1.230 1.353 -1.779 H9 5GQ 17 5GQ H10 H10 H 0 1 N N N -0.253 0.988 11.234 -1.396 2.064 -0.441 H10 5GQ 18 5GQ H11 H11 H 0 1 N N N -1.892 -0.498 11.908 -4.447 0.130 0.390 H11 5GQ 19 5GQ H12 H12 H 0 1 N N N -3.460 0.284 12.301 -3.697 1.659 0.905 H12 5GQ 20 5GQ H13 H13 H 0 1 N N N -3.270 -0.623 10.763 -3.965 1.339 -0.825 H13 5GQ 21 5GQ C5 C9 C 0 1 N N N ? ? ? 2.543 -0.708 -0.531 C5 5GQ 22 5GQ H2 H2 H 0 1 N N N ? ? ? 2.701 -0.725 -1.610 H2 5GQ 23 5GQ H3 H3 H 0 1 N N N ? ? ? 3.399 -1.160 -0.030 H3 5GQ 24 # 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 5GQ N1 C6 DOUB N N 1 5GQ O C4 SING N N 2 5GQ C6 C7 SING N N 3 5GQ C6 N SING N N 4 5GQ C4 C3 SING N N 5 5GQ C7 C8 DOUB N N 6 5GQ N C3 SING N N 7 5GQ N C2 SING N N 8 5GQ C8 C1 SING N N 9 5GQ C2 C1 DOUB N N 10 5GQ C1 C SING N N 11 5GQ C4 H1 SING N N 12 5GQ C7 H5 SING N N 13 5GQ C8 H6 SING N N 14 5GQ O H7 SING N N 15 5GQ C3 H8 SING N N 16 5GQ C3 H9 SING N N 17 5GQ C2 H10 SING N N 18 5GQ C H11 SING N N 19 5GQ C H12 SING N N 20 5GQ C H13 SING N N 21 5GQ N1 C5 SING N N 22 5GQ C4 C5 SING N N 23 5GQ C5 H2 SING N N 24 5GQ C5 H3 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 5GQ InChI InChI 1.03 "InChI=1S/C9H12N2O/c1-7-2-3-9-10-4-8(12)6-11(9)5-7/h2-3,5,8,12H,4,6H2,1H3/t8-/m0/s1" 5GQ InChIKey InChI 1.03 ZXHXLZFWEYQXTL-QMMMGPOBSA-N 5GQ SMILES_CANONICAL CACTVS 3.385 "CC1=CN2C[C@@H](O)CN=C2C=C1" 5GQ SMILES CACTVS 3.385 "CC1=CN2C[CH](O)CN=C2C=C1" 5GQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=CN2CC(CN=C2C=C1)O" 5GQ SMILES "OpenEye OEToolkits" 2.0.4 "CC1=CN2CC(CN=C2C=C1)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 5GQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5GQ "Create component" 2015-09-24 EBI 5GQ "Modify value order" 2015-10-20 EBI 5GQ "Initial release" 2016-09-28 RCSB #