data_LP8 # _chem_comp.id LP8 _chem_comp.name "3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 246.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LP8 _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 3LP1 _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 LP8 C C C 0 1 N N N -3.813 74.285 34.217 0.472 0.933 0.022 C LP8 1 LP8 N N N 0 1 N N N -4.242 73.306 33.369 -0.775 1.431 0.023 N LP8 2 LP8 O O O 0 1 N N N -5.390 73.102 33.270 -0.962 2.835 0.037 O LP8 3 LP8 C1 C1 C 0 1 N N N -1.594 73.621 33.545 -0.325 -1.330 0.000 C1 LP8 4 LP8 C2 C2 C 0 1 N N N -2.413 74.469 34.314 0.720 -0.449 0.007 C2 LP8 5 LP8 O3 O3 O 0 1 N N N -4.700 75.035 34.870 1.417 1.703 0.028 O3 LP8 6 LP8 C4 C4 C 0 1 Y N N -3.491 72.471 32.619 -1.876 0.604 0.009 C4 LP8 7 LP8 C5 C5 C 0 1 Y N N -2.112 72.623 32.707 -1.690 -0.790 -0.005 C5 LP8 8 LP8 C6 C6 C 0 1 Y N N -1.331 71.784 31.921 -2.806 -1.633 -0.019 C6 LP8 9 LP8 C7 C7 C 0 1 Y N N -1.927 70.822 31.112 -4.059 -1.050 -0.017 C7 LP8 10 LP8 C8 C8 C 0 1 Y N N -3.311 70.742 31.079 -4.167 0.332 -0.002 C8 LP8 11 LP8 N9 N9 N 0 1 Y N N -4.099 71.553 31.831 -3.103 1.107 0.010 N9 LP8 12 LP8 O10 O10 O 0 1 N N N -0.263 73.648 33.542 -0.106 -2.665 -0.013 O10 LP8 13 LP8 C11 C11 C 0 1 N N N -1.848 75.535 35.258 2.137 -0.960 0.000 C11 LP8 14 LP8 C12 C12 C 0 1 N N N -1.422 74.923 36.600 2.876 -0.447 -1.248 C12 LP8 15 LP8 C13 C13 C 0 1 N N N 0.020 75.330 36.882 4.065 0.395 -0.741 C13 LP8 16 LP8 C14 C14 C 0 1 N N N 0.196 76.604 36.050 4.331 -0.144 0.686 C14 LP8 17 LP8 C15 C15 C 0 1 N N N -0.591 76.290 34.769 2.903 -0.412 1.222 C15 LP8 18 LP8 H6 H6 H 0 1 N N N -0.255 71.879 31.938 -2.692 -2.707 -0.030 H6 LP8 19 LP8 H7 H7 H 0 1 N N N -1.323 70.150 30.521 -4.946 -1.666 -0.027 H7 LP8 20 LP8 H8 H8 H 0 1 N N N -3.777 70.011 30.435 -5.148 0.784 -0.001 H8 LP8 21 LP8 H11 H11 H 0 1 N N N -2.689 76.241 35.326 2.141 -2.050 0.014 H11 LP8 22 LP8 H12 H12 H 0 1 N N N -2.077 75.293 37.403 3.239 -1.287 -1.839 H12 LP8 23 LP8 H12A H12A H 0 0 N N N -1.496 73.827 36.550 2.209 0.172 -1.849 H12A LP8 24 LP8 H13 H13 H 0 1 N N N 0.185 75.520 37.953 4.938 0.243 -1.375 H13 LP8 25 LP8 H13A H13A H 0 0 N N N 0.729 74.546 36.577 3.798 1.452 -0.709 H13A LP8 26 LP8 H14 H14 H 0 1 N N N -0.206 77.487 36.568 4.909 -1.067 0.649 H14 LP8 27 LP8 H14A H14A H 0 0 N N N 1.256 76.807 35.837 4.840 0.604 1.293 H14A LP8 28 LP8 H15 H15 H 0 1 N N N 0.002 75.669 34.082 2.447 0.514 1.574 H15 LP8 29 LP8 H15A H15A H 0 0 N N N -0.865 77.212 34.236 2.928 -1.154 2.020 H15A LP8 30 LP8 HO HO H 0 1 N N N -5.869 73.711 33.820 -0.138 3.341 0.046 HO LP8 31 LP8 H151 H151 H 0 0 N N N 0.066 72.985 32.947 -0.914 -3.196 -0.018 H151 LP8 32 # 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 LP8 C C2 SING N N 1 LP8 C O3 DOUB N N 2 LP8 N C SING N N 3 LP8 O N SING N N 4 LP8 O HO SING N N 5 LP8 C1 C2 DOUB N N 6 LP8 C2 C11 SING N N 7 LP8 C4 N SING N N 8 LP8 C4 C5 DOUB Y N 9 LP8 C5 C1 SING N N 10 LP8 C6 C5 SING Y N 11 LP8 C6 H6 SING N N 12 LP8 C7 C6 DOUB Y N 13 LP8 C7 H7 SING N N 14 LP8 C8 C7 SING Y N 15 LP8 C8 N9 DOUB Y N 16 LP8 C8 H8 SING N N 17 LP8 N9 C4 SING Y N 18 LP8 O10 C1 SING N N 19 LP8 O10 H151 SING N N 20 LP8 C11 C12 SING N N 21 LP8 C11 H11 SING N N 22 LP8 C12 C13 SING N N 23 LP8 C12 H12 SING N N 24 LP8 C12 H12A SING N N 25 LP8 C13 H13 SING N N 26 LP8 C13 H13A SING N N 27 LP8 C14 C13 SING N N 28 LP8 C14 H14 SING N N 29 LP8 C14 H14A SING N N 30 LP8 C15 C11 SING N N 31 LP8 C15 C14 SING N N 32 LP8 C15 H15 SING N N 33 LP8 C15 H15A SING N N 34 # 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 LP8 SMILES_CANONICAL CACTVS 3.352 "ON1C(=O)C(=C(O)c2cccnc12)C3CCCC3" LP8 SMILES CACTVS 3.352 "ON1C(=O)C(=C(O)c2cccnc12)C3CCCC3" LP8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(nc1)N(C(=O)C(=C2O)C3CCCC3)O" LP8 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(nc1)N(C(=O)C(=C2O)C3CCCC3)O" LP8 InChI InChI 1.03 "InChI=1S/C13H14N2O3/c16-11-9-6-3-7-14-12(9)15(18)13(17)10(11)8-4-1-2-5-8/h3,6-8,16,18H,1-2,4-5H2" LP8 InChIKey InChI 1.03 QHMJHXXRZXAFLA-UHFFFAOYSA-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 LP8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2-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 LP8 "Create component" 2010-02-10 RCSB LP8 "Modify descriptor" 2011-06-04 RCSB #