data_5QM # _chem_comp.id 5QM _chem_comp.name "3-(isoquinolin-7-yl)prop-2-yn-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-20 _chem_comp.pdbx_modified_date 2014-10-03 _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 183.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QM _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 4UMP _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 5QM O1 O1 O 0 1 N N N 3.091 1.809 -5.486 5.192 1.221 -0.001 O1 5QM 1 5QM C2 C2 C 0 1 N N N 3.115 1.970 -6.900 4.821 -0.159 -0.000 C2 5QM 2 5QM C3 C3 C 0 1 N N N 2.400 0.895 -7.593 3.353 -0.273 -0.000 C3 5QM 3 5QM C4 C4 C 0 1 N N N 1.817 0.018 -8.158 2.183 -0.363 -0.000 C4 5QM 4 5QM C5 C5 C 0 1 Y N N 1.116 -1.036 -8.838 0.755 -0.473 -0.000 C5 5QM 5 5QM C6 C6 C 0 1 Y N N 0.117 -0.732 -9.763 0.154 -1.744 0.000 C6 5QM 6 5QM C7 C7 C 0 1 Y N N -0.569 -1.739 -10.421 -1.198 -1.877 -0.000 C7 5QM 7 5QM C8 C8 C 0 1 Y N N -0.254 -3.100 -10.175 -2.012 -0.733 -0.001 C8 5QM 8 5QM C9 C9 C 0 1 Y N N -0.934 -4.176 -10.792 -3.416 -0.818 -0.000 C9 5QM 9 5QM C10 C10 C 0 1 Y N N -0.556 -5.473 -10.494 -4.141 0.335 -0.001 C10 5QM 10 5QM N11 N11 N 0 1 Y N N 0.409 -5.770 -9.618 -3.562 1.527 -0.001 N11 5QM 11 5QM C12 C12 C 0 1 Y N N 1.041 -4.772 -8.989 -2.259 1.684 -0.001 C12 5QM 12 5QM C13 C13 C 0 1 Y N N 0.763 -3.412 -9.233 -1.418 0.557 -0.001 C13 5QM 13 5QM C14 C14 C 0 1 Y N N 1.419 -2.372 -8.567 -0.022 0.674 0.005 C14 5QM 14 5QM HO1 HO1 H 0 1 N N N 3.564 2.524 -5.077 6.147 1.371 -0.001 HO1 5QM 15 5QM H2 H2 H 0 1 N N N 2.643 2.931 -7.155 5.223 -0.644 -0.890 H2 5QM 16 5QM H2A H2A H 0 1 N N N 4.162 1.974 -7.238 5.222 -0.643 0.890 H2A 5QM 17 5QM H6 H6 H 0 1 N N N -0.124 0.301 -9.968 0.776 -2.627 0.001 H6 5QM 18 5QM H7 H7 H 0 1 N N N -1.348 -1.487 -11.125 -1.646 -2.860 -0.000 H7 5QM 19 5QM H9 H9 H 0 1 N N N -1.739 -3.987 -11.487 -3.909 -1.779 -0.001 H9 5QM 20 5QM H10 H10 H 0 1 N N N -1.065 -6.284 -10.993 -5.220 0.276 -0.001 H10 5QM 21 5QM H12 H12 H 0 1 N N N 1.799 -5.020 -8.261 -1.833 2.676 -0.001 H12 5QM 22 5QM H14 H14 H 0 1 N N N 2.173 -2.606 -7.830 0.444 1.648 0.009 H14 5QM 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 5QM O1 C2 SING N N 1 5QM O1 HO1 SING N N 2 5QM C2 C3 SING N N 3 5QM C2 H2 SING N N 4 5QM C2 H2A SING N N 5 5QM C3 C4 TRIP N N 6 5QM C4 C5 SING N N 7 5QM C5 C6 DOUB Y N 8 5QM C5 C14 SING Y N 9 5QM C6 C7 SING Y N 10 5QM C6 H6 SING N N 11 5QM C7 C8 DOUB Y N 12 5QM C7 H7 SING N N 13 5QM C8 C9 SING Y N 14 5QM C8 C13 SING Y N 15 5QM C9 C10 DOUB Y N 16 5QM C9 H9 SING N N 17 5QM C10 N11 SING Y N 18 5QM C10 H10 SING N N 19 5QM N11 C12 DOUB Y N 20 5QM C12 C13 SING Y N 21 5QM C12 H12 SING N N 22 5QM C13 C14 DOUB Y N 23 5QM C14 H14 SING N N 24 # 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 5QM SMILES ACDLabs 12.01 "OCC#Cc1cc2c(cc1)ccnc2" 5QM InChI InChI 1.03 "InChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2" 5QM InChIKey InChI 1.03 WXHANIFKRWTEBS-UHFFFAOYSA-N 5QM SMILES_CANONICAL CACTVS 3.385 OCC#Cc1ccc2ccncc2c1 5QM SMILES CACTVS 3.385 OCC#Cc1ccc2ccncc2c1 5QM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc2c1ccnc2)C#CCO" 5QM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc2c1ccnc2)C#CCO" # 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 5QM "SYSTEMATIC NAME" ACDLabs 12.01 "3-(isoquinolin-7-yl)prop-2-yn-1-ol" 5QM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-isoquinolin-7-ylprop-2-yn-1-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 5QM "Create component" 2014-05-20 EBI 5QM "Initial release" 2014-10-08 RCSB #