data_HLH # _chem_comp.id HLH _chem_comp.name "2-heptyl-1~{H}-quinolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-13 _chem_comp.pdbx_modified_date 2019-11-15 _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 243.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HLH _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 6Q7U _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 HLH C01 C1 C 0 1 N N N 88.860 45.496 8.443 -2.570 1.600 0.187 C01 HLH 1 HLH C03 C2 C 0 1 N N N 89.533 46.200 9.433 -1.248 1.609 -0.319 C03 HLH 2 HLH C04 C3 C 0 1 N N N 90.100 45.480 10.490 -0.682 0.464 -0.752 C04 HLH 3 HLH C06 C4 C 0 1 Y N N 89.338 43.453 9.588 -2.619 -0.835 -0.252 C06 HLH 4 HLH C07 C5 C 0 1 Y N N 88.760 44.080 8.525 -3.283 0.311 0.219 C07 HLH 5 HLH C08 C6 C 0 1 Y N N 88.079 43.316 7.533 -4.589 0.213 0.701 C08 HLH 6 HLH C09 C7 C 0 1 Y N N 88.005 41.931 7.652 -5.216 -1.001 0.714 C09 HLH 7 HLH C10 C8 C 0 1 Y N N 88.599 41.288 8.743 -4.565 -2.136 0.251 C10 HLH 8 HLH C11 C9 C 0 1 Y N N 89.263 42.032 9.710 -3.276 -2.061 -0.230 C11 HLH 9 HLH C12 C10 C 0 1 N N N 90.849 46.221 11.601 0.727 0.509 -1.284 C12 HLH 10 HLH C13 C11 C 0 1 N N N 91.860 47.231 11.059 1.707 0.152 -0.165 C13 HLH 11 HLH C14 C12 C 0 1 N N N 93.021 46.552 10.332 3.138 0.198 -0.706 C14 HLH 12 HLH C15 C13 C 0 1 N N N 94.386 47.077 10.771 4.118 -0.159 0.414 C15 HLH 13 HLH C16 C14 C 0 1 N N N 94.875 48.231 9.898 5.549 -0.113 -0.127 C16 HLH 14 HLH C17 C15 C 0 1 N N N 95.331 47.757 8.522 6.529 -0.470 0.992 C17 HLH 15 HLH C18 C16 C 0 1 N N N 96.840 47.899 8.345 7.959 -0.424 0.452 C18 HLH 16 HLH N05 N1 N 0 1 N N N 90.000 44.157 10.555 -1.331 -0.725 -0.725 N05 HLH 17 HLH O02 O1 O 0 1 N N N 88.369 46.075 7.532 -3.098 2.624 0.587 O02 HLH 18 HLH H031 H1 H 0 0 N N N 89.617 47.276 9.388 -0.693 2.534 -0.359 H031 HLH 19 HLH H081 H2 H 0 0 N N N 87.621 43.811 6.690 -5.101 1.093 1.063 H081 HLH 20 HLH H091 H3 H 0 0 N N N 87.488 41.352 6.901 -6.227 -1.078 1.087 H091 HLH 21 HLH H101 H4 H 0 0 N N N 88.541 40.213 8.834 -5.075 -3.088 0.268 H101 HLH 22 HLH H111 H5 H 0 0 N N N 89.722 41.537 10.553 -2.778 -2.950 -0.587 H111 HLH 23 HLH H122 H6 H 0 0 N N N 90.116 46.756 12.223 0.831 -0.207 -2.100 H122 HLH 24 HLH H121 H7 H 0 0 N N N 91.384 45.483 12.217 0.945 1.512 -1.652 H121 HLH 25 HLH H131 H8 H 0 0 N N N 92.262 47.816 11.899 1.604 0.868 0.650 H131 HLH 26 HLH H132 H9 H 0 0 N N N 91.347 47.904 10.356 1.490 -0.851 0.203 H132 HLH 27 HLH H142 H10 H 0 0 N N N 92.909 46.727 9.252 3.241 -0.518 -1.521 H142 HLH 28 HLH H141 H11 H 0 0 N N N 92.979 45.472 10.535 3.355 1.201 -1.073 H141 HLH 29 HLH H152 H12 H 0 0 N N N 95.116 46.256 10.712 4.015 0.557 1.229 H152 HLH 30 HLH H151 H13 H 0 0 N N N 94.312 47.428 11.811 3.900 -1.162 0.781 H151 HLH 31 HLH H162 H14 H 0 0 N N N 95.720 48.723 10.402 5.652 -0.829 -0.942 H162 HLH 32 HLH H161 H15 H 0 0 N N N 94.054 48.952 9.771 5.766 0.890 -0.495 H161 HLH 33 HLH H172 H16 H 0 0 N N N 94.824 48.358 7.752 6.425 0.246 1.808 H172 HLH 34 HLH H171 H17 H 0 0 N N N 95.056 46.699 8.401 6.311 -1.473 1.360 H171 HLH 35 HLH H181 H18 H 0 0 N N N 97.127 47.547 7.343 8.657 -0.678 1.249 H181 HLH 36 HLH H183 H19 H 0 0 N N N 97.125 48.956 8.458 8.062 -1.140 -0.364 H183 HLH 37 HLH H182 H20 H 0 0 N N N 97.357 47.297 9.107 8.177 0.579 0.084 H182 HLH 38 HLH H051 H21 H 0 0 N N N 90.415 43.669 11.323 -0.876 -1.519 -1.049 H051 HLH 39 # # 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 HLH O02 C01 DOUB N N 1 HLH C08 C09 DOUB Y N 2 HLH C08 C07 SING Y N 3 HLH C09 C10 SING Y N 4 HLH C18 C17 SING N N 5 HLH C01 C07 SING N N 6 HLH C01 C03 SING N N 7 HLH C17 C16 SING N N 8 HLH C07 C06 DOUB Y N 9 HLH C10 C11 DOUB Y N 10 HLH C03 C04 DOUB N N 11 HLH C06 C11 SING Y N 12 HLH C06 N05 SING N N 13 HLH C16 C15 SING N N 14 HLH C14 C15 SING N N 15 HLH C14 C13 SING N N 16 HLH C04 N05 SING N N 17 HLH C04 C12 SING N N 18 HLH C13 C12 SING N N 19 HLH C03 H031 SING N N 20 HLH C08 H081 SING N N 21 HLH C09 H091 SING N N 22 HLH C10 H101 SING N N 23 HLH C11 H111 SING N N 24 HLH C12 H122 SING N N 25 HLH C12 H121 SING N N 26 HLH C13 H131 SING N N 27 HLH C13 H132 SING N N 28 HLH C14 H142 SING N N 29 HLH C14 H141 SING N N 30 HLH C15 H152 SING N N 31 HLH C15 H151 SING N N 32 HLH C16 H162 SING N N 33 HLH C16 H161 SING N N 34 HLH C17 H172 SING N N 35 HLH C17 H171 SING N N 36 HLH C18 H181 SING N N 37 HLH C18 H183 SING N N 38 HLH C18 H182 SING N N 39 HLH N05 H051 SING N N 40 # # 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 HLH InChI InChI 1.03 "InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)" HLH InChIKey InChI 1.03 UYRHHBXYXSYGHA-UHFFFAOYSA-N HLH SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC1=CC(=O)c2ccccc2N1" HLH SMILES CACTVS 3.385 "CCCCCCCC1=CC(=O)c2ccccc2N1" HLH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCC1=CC(=O)c2ccccc2N1" HLH SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCC1=CC(=O)c2ccccc2N1" # _pdbx_chem_comp_identifier.comp_id HLH _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-heptyl-1~{H}-quinolin-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 HLH "Create component" 2018-12-13 EBI HLH "Initial release" 2019-11-20 RCSB ##