data_NKG # _chem_comp.id NKG _chem_comp.name "N-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-10 _chem_comp.pdbx_modified_date 2015-05-29 _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 322.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NKG _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 4QHO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NKG O3 O3 O 0 1 N N N 31.354 -5.574 -24.874 -3.602 -1.491 0.298 O3 NKG 1 NKG C15 C15 C 0 1 N N N 31.288 -6.729 -24.577 -2.571 -0.887 0.074 C15 NKG 2 NKG N1 N1 N 0 1 N N N 32.026 -7.197 -23.588 -2.608 0.433 -0.193 N1 NKG 3 NKG C16 C16 C 0 1 N N N 32.991 -6.370 -22.928 -3.891 1.141 -0.214 C16 NKG 4 NKG C17 C17 C 0 1 N N N 33.947 -7.209 -22.119 -3.657 2.595 -0.534 C17 NKG 5 NKG O2 O2 O 0 1 N N N 34.470 -6.746 -21.129 -4.697 3.441 -0.607 O2 NKG 6 NKG O1 O1 O 0 1 N N N 34.252 -8.461 -22.437 -2.535 2.998 -0.726 O1 NKG 7 NKG C14 C14 C 0 1 Y N N 30.371 -7.567 -25.390 -1.276 -1.600 0.101 C14 NKG 8 NKG C C C 0 1 Y N N 30.379 -9.037 -25.287 -1.244 -2.970 0.384 C NKG 9 NKG O O O 0 1 N N N 31.194 -9.713 -24.455 -2.392 -3.647 0.634 O NKG 10 NKG N N N 0 1 Y N N 29.524 -6.958 -26.244 -0.154 -0.936 -0.150 N NKG 11 NKG C3 C3 C 0 1 Y N N 28.688 -7.692 -27.002 1.024 -1.538 -0.141 C3 NKG 12 NKG C2 C2 C 0 1 Y N N 28.671 -9.084 -26.952 1.128 -2.906 0.135 C2 NKG 13 NKG C1 C1 C 0 1 Y N N 29.510 -9.766 -26.080 -0.016 -3.631 0.406 C1 NKG 14 NKG C4 C4 C 0 1 Y N N 27.768 -7.060 -27.945 2.247 -0.756 -0.432 C4 NKG 15 NKG C13 C13 C 0 1 Y N N 26.407 -6.981 -27.670 3.174 -1.222 -1.348 C13 NKG 16 NKG C12 C12 C 0 1 Y N N 25.527 -6.399 -28.596 4.324 -0.493 -1.626 C12 NKG 17 NKG C11 C11 C 0 1 Y N N 25.989 -5.891 -29.818 4.572 0.695 -1.009 C11 NKG 18 NKG C10 C10 C 0 1 Y N N 27.354 -5.931 -30.149 3.658 1.206 -0.072 C10 NKG 19 NKG C5 C5 C 0 1 Y N N 28.316 -6.542 -29.210 2.478 0.479 0.219 C5 NKG 20 NKG C9 C9 C 0 1 Y N N 27.850 -5.422 -31.345 3.891 2.430 0.580 C9 NKG 21 NKG C8 C8 C 0 1 Y N N 29.217 -5.522 -31.648 2.985 2.895 1.482 C8 NKG 22 NKG C7 C7 C 0 1 Y N N 30.115 -6.106 -30.760 1.827 2.176 1.772 C7 NKG 23 NKG C6 C6 C 0 1 Y N N 29.668 -6.612 -29.538 1.566 0.990 1.155 C6 NKG 24 NKG H1 H1 H 0 1 N N N 31.909 -8.146 -23.294 -1.785 0.915 -0.372 H1 NKG 25 NKG H2 H2 H 0 1 N N N 33.557 -5.803 -23.682 -4.536 0.700 -0.974 H2 NKG 26 NKG H3 H3 H 0 1 N N N 32.469 -5.670 -22.259 -4.368 1.056 0.762 H3 NKG 27 NKG H4 H4 H 0 1 N N N 35.037 -7.399 -20.735 -4.497 4.364 -0.816 H4 NKG 28 NKG H5 H5 H 0 1 N N N 31.735 -9.099 -23.972 -2.806 -4.024 -0.154 H5 NKG 29 NKG H6 H6 H 0 1 N N N 28.002 -9.636 -27.595 2.094 -3.389 0.140 H6 NKG 30 NKG H7 H7 H 0 1 N N N 29.485 -10.844 -26.022 0.039 -4.687 0.622 H7 NKG 31 NKG H8 H8 H 0 1 N N N 26.025 -7.370 -26.738 3.001 -2.162 -1.851 H8 NKG 32 NKG H9 H9 H 0 1 N N N 24.474 -6.342 -28.362 5.034 -0.877 -2.345 H9 NKG 33 NKG H10 H10 H 0 1 N N N 25.285 -5.462 -30.516 5.472 1.246 -1.240 H10 NKG 34 NKG H11 H11 H 0 1 N N N 27.179 -4.947 -32.045 4.784 2.998 0.365 H11 NKG 35 NKG H12 H12 H 0 1 N N N 29.579 -5.138 -32.590 3.166 3.836 1.982 H12 NKG 36 NKG H13 H13 H 0 1 N N N 31.162 -6.168 -31.017 1.124 2.567 2.492 H13 NKG 37 NKG H14 H14 H 0 1 N N N 30.369 -7.057 -28.848 0.665 0.443 1.389 H14 NKG 38 # 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 NKG C8 C9 DOUB Y N 1 NKG C8 C7 SING Y N 2 NKG C9 C10 SING Y N 3 NKG C7 C6 DOUB Y N 4 NKG C10 C11 DOUB Y N 5 NKG C10 C5 SING Y N 6 NKG C11 C12 SING Y N 7 NKG C6 C5 SING Y N 8 NKG C5 C4 DOUB Y N 9 NKG C12 C13 DOUB Y N 10 NKG C4 C13 SING Y N 11 NKG C4 C3 SING N N 12 NKG C3 C2 DOUB Y N 13 NKG C3 N SING Y N 14 NKG C2 C1 SING Y N 15 NKG N C14 DOUB Y N 16 NKG C1 C DOUB Y N 17 NKG C14 C SING Y N 18 NKG C14 C15 SING N N 19 NKG C O SING N N 20 NKG O3 C15 DOUB N N 21 NKG C15 N1 SING N N 22 NKG N1 C16 SING N N 23 NKG C16 C17 SING N N 24 NKG O1 C17 DOUB N N 25 NKG C17 O2 SING N N 26 NKG N1 H1 SING N N 27 NKG C16 H2 SING N N 28 NKG C16 H3 SING N N 29 NKG O2 H4 SING N N 30 NKG O H5 SING N N 31 NKG C2 H6 SING N N 32 NKG C1 H7 SING N N 33 NKG C13 H8 SING N N 34 NKG C12 H9 SING N N 35 NKG C11 H10 SING N N 36 NKG C9 H11 SING N N 37 NKG C8 H12 SING N N 38 NKG C7 H13 SING N N 39 NKG C6 H14 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 NKG SMILES ACDLabs 12.01 "O=C(NCC(=O)O)c1nc(ccc1O)c3c2ccccc2ccc3" NKG InChI InChI 1.03 "InChI=1S/C18H14N2O4/c21-15-9-8-14(20-17(15)18(24)19-10-16(22)23)13-7-3-5-11-4-1-2-6-12(11)13/h1-9,21H,10H2,(H,19,24)(H,22,23)" NKG InChIKey InChI 1.03 CQPTZSBTFPQERZ-UHFFFAOYSA-N NKG SMILES_CANONICAL CACTVS 3.385 "OC(=O)CNC(=O)c1nc(ccc1O)c2cccc3ccccc23" NKG SMILES CACTVS 3.385 "OC(=O)CNC(=O)c1nc(ccc1O)c2cccc3ccccc23" NKG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2c3ccc(c(n3)C(=O)NCC(=O)O)O" NKG SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2c3ccc(c(n3)C(=O)NCC(=O)O)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 NKG "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine" NKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(6-naphthalen-1-yl-3-oxidanyl-pyridin-2-yl)carbonylamino]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NKG "Create component" 2014-06-10 PDBJ NKG "Initial release" 2015-06-03 RCSB #