data_NPQ # _chem_comp.id NPQ _chem_comp.name "N-acetyl naphthylalanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-12 _chem_comp.pdbx_modified_date 2016-11-11 _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 257.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPQ _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 5FJO _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 NPQ C C C 0 1 N N N 28.317 -14.316 25.226 3.485 -0.820 -0.295 C NPQ 1 NPQ N N N 0 1 N N N 29.647 -16.139 24.127 1.788 0.914 -0.297 N NPQ 2 NPQ O O O 0 1 N N N 27.309 -14.961 25.080 4.205 0.023 -0.776 O NPQ 3 NPQ CA CA C 0 1 N N S 29.723 -15.045 25.071 2.055 -0.486 0.044 CA NPQ 4 NPQ CB CB C 0 1 N N N 30.775 -14.089 24.830 1.117 -1.393 -0.754 CB NPQ 5 NPQ CG CG C 0 1 Y N N 32.180 -14.494 24.852 -0.307 -1.144 -0.326 CG NPQ 6 NPQ CAA CAA C 0 1 N N N 29.152 -17.616 22.243 1.813 3.330 0.232 CAA NPQ 7 NPQ OAB OAB O 0 1 N N N 28.793 -15.194 22.198 2.581 1.611 1.655 OAB NPQ 8 NPQ CAE CAE C 0 1 Y N N 37.220 -15.497 24.547 -4.988 0.461 0.246 CAE NPQ 9 NPQ CAF CAF C 0 1 Y N N 36.742 -15.931 25.807 -4.444 1.209 -0.797 CAF NPQ 10 NPQ CAH CAH C 0 1 Y N N 36.293 -14.932 23.701 -4.250 -0.483 0.890 CAH NPQ 11 NPQ CAI CAI C 0 1 Y N N 35.387 -15.809 26.257 -3.162 1.010 -1.208 CAI NPQ 12 NPQ CAJ CAJ C 0 1 Y N N 34.106 -14.243 23.320 -2.129 -1.684 1.135 CAJ NPQ 13 NPQ CAN CAN C 0 1 N N N 29.154 -16.162 22.874 2.088 1.891 0.582 CAN NPQ 14 NPQ CAQ CAQ C 0 1 Y N N 34.963 -14.820 24.174 -2.922 -0.717 0.494 CAQ NPQ 15 NPQ CAR CAR C 0 1 Y N N 34.432 -15.234 25.426 -2.370 0.039 -0.570 CAR NPQ 16 NPQ CD1 CD1 C 0 1 Y N N 32.784 -14.085 23.678 -0.847 -1.884 0.723 CD1 NPQ 17 NPQ CD2 CD2 C 0 1 Y N N 33.050 -15.055 25.805 -1.043 -0.196 -0.967 CD2 NPQ 18 NPQ OXT OXT O 0 1 N N N 28.292 -13.159 25.583 3.958 -2.056 -0.067 OXT NPQ 19 NPQ HN HN H 0 1 N N N 30.016 -17.009 24.454 1.394 1.138 -1.154 HN NPQ 20 NPQ HA HA H 0 1 N N N 29.923 -15.493 26.056 1.889 -0.638 1.110 HA NPQ 21 NPQ HB HB H 0 1 N N N 30.588 -13.663 23.833 1.219 -1.177 -1.818 HB NPQ 22 NPQ HBA HBA H 0 1 N N N 30.664 -13.303 25.592 1.375 -2.436 -0.569 HBA NPQ 23 NPQ HAA HAA H 0 1 N N N 28.800 -17.564 21.202 2.685 3.757 -0.262 HAA NPQ 24 NPQ HAAA HAAA H 0 0 N N N 30.172 -18.027 22.265 0.953 3.384 -0.437 HAAA NPQ 25 NPQ HAAB HAAB H 0 0 N N N 28.482 -18.267 22.824 1.600 3.891 1.142 HAAB NPQ 26 NPQ HAE HAE H 0 1 N N N 38.257 -15.604 24.265 -6.008 0.640 0.552 HAE NPQ 27 NPQ HAF HAF H 0 1 N N N 37.452 -16.389 26.480 -5.049 1.958 -1.287 HAF NPQ 28 NPQ HAH HAH H 0 1 N N N 36.569 -14.588 22.715 -4.682 -1.049 1.702 HAH NPQ 29 NPQ HAI HAI H 0 1 N N N 35.108 -16.163 27.239 -2.754 1.596 -2.018 HAI NPQ 30 NPQ HAJ HAJ H 0 1 N N N 34.450 -13.903 22.354 -2.535 -2.266 1.950 HAJ NPQ 31 NPQ HD1 HD1 H 0 1 N N N 32.149 -13.586 22.961 -0.240 -2.628 1.218 HD1 NPQ 32 NPQ HD2 HD2 H 0 1 N N N 32.697 -15.341 26.785 -0.610 0.374 -1.776 HD2 NPQ 33 NPQ HOXT HOXT H 0 0 N N N 27.391 -12.887 25.713 4.880 -2.224 -0.304 HOXT NPQ 34 # 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 NPQ CA C SING N N 1 NPQ O C DOUB N N 2 NPQ C OXT SING N N 3 NPQ CAN N SING N N 4 NPQ N CA SING N N 5 NPQ N HN SING N N 6 NPQ CB CA SING N N 7 NPQ CA HA SING N N 8 NPQ CB CG SING N N 9 NPQ CB HB SING N N 10 NPQ CB HBA SING N N 11 NPQ CD1 CG DOUB Y N 12 NPQ CG CD2 SING Y N 13 NPQ CAA CAN SING N N 14 NPQ CAA HAA SING N N 15 NPQ CAA HAAA SING N N 16 NPQ CAA HAAB SING N N 17 NPQ OAB CAN DOUB N N 18 NPQ CAH CAE DOUB Y N 19 NPQ CAE CAF SING Y N 20 NPQ CAE HAE SING N N 21 NPQ CAF CAI DOUB Y N 22 NPQ CAF HAF SING N N 23 NPQ CAH CAQ SING Y N 24 NPQ CAH HAH SING N N 25 NPQ CAR CAI SING Y N 26 NPQ CAI HAI SING N N 27 NPQ CAJ CD1 SING Y N 28 NPQ CAJ CAQ DOUB Y N 29 NPQ CAJ HAJ SING N N 30 NPQ CAQ CAR SING Y N 31 NPQ CAR CD2 DOUB Y N 32 NPQ CD1 HD1 SING N N 33 NPQ CD2 HD2 SING N N 34 NPQ OXT HOXT SING N N 35 # 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 NPQ InChI InChI 1.03 "InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m0/s1" NPQ InChIKey InChI 1.03 HGTIILKZSFKZMS-AWEZNQCLSA-N NPQ SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(O)=O" NPQ SMILES CACTVS 3.385 "CC(=O)N[CH](Cc1ccc2ccccc2c1)C(O)=O" NPQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O" NPQ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(Cc1ccc2ccccc2c1)C(=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 NPQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-acetamido-3-naphthalen-2-yl-propanoic 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 NPQ "Create component" 2015-10-12 EBI NPQ "Initial release" 2016-11-16 RCSB #