data_NLA # _chem_comp.id NLA _chem_comp.name "NAPHTHALEN-1-YL-ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-05-22 _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 186.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NLA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LRH _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 NLA C1 C1 C 0 1 Y N N 9.652 57.448 63.622 -0.143 -0.300 -0.622 C1 NLA 1 NLA C2 C2 C 0 1 Y N N 10.773 56.901 62.980 0.655 -0.549 0.506 C2 NLA 2 NLA C3 C3 C 0 1 Y N N 10.790 56.728 61.575 2.005 -0.389 0.424 C3 NLA 3 NLA C4 C4 C 0 1 Y N N 9.673 57.164 60.811 2.608 0.022 -0.762 C4 NLA 4 NLA C5 C5 C 0 1 Y N N 8.593 57.726 61.414 1.865 0.277 -1.874 C5 NLA 5 NLA C6 C6 C 0 1 Y N N 8.528 57.886 62.806 0.469 0.123 -1.828 C6 NLA 6 NLA C7 C7 C 0 1 Y N N 7.371 58.455 63.474 -0.330 0.377 -2.955 C7 NLA 7 NLA C8 C8 C 0 1 Y N N 7.346 58.589 64.844 -1.679 0.217 -2.873 C8 NLA 8 NLA C9 C9 C 0 1 Y N N 8.452 58.185 65.629 -2.282 -0.194 -1.686 C9 NLA 9 NLA C10 C10 C 0 1 Y N N 9.593 57.639 65.059 -1.540 -0.449 -0.574 C10 NLA 10 NLA C11 C11 C 0 1 N N N 12.019 56.410 63.813 0.023 -0.995 1.799 C11 NLA 11 NLA C12 C12 C 0 1 N N N 12.540 55.132 63.235 -0.323 0.211 2.631 C12 NLA 12 NLA O1 O1 O 0 1 N N N 12.115 53.918 63.471 -0.082 1.320 2.218 O1 NLA 13 NLA O2 O2 O 0 1 N N N 13.475 55.389 62.351 -0.901 0.054 3.833 O2 NLA 14 NLA H31 1H3 H 0 1 N N N 11.660 56.261 61.083 2.617 -0.584 1.291 H31 NLA 15 NLA H41 1H4 H 0 1 N N N 9.643 57.063 59.713 3.680 0.142 -0.800 H41 NLA 16 NLA H51 1H5 H 0 1 N N N 7.762 58.055 60.768 2.346 0.596 -2.787 H51 NLA 17 NLA H71 1H7 H 0 1 N N N 6.480 58.797 62.921 0.122 0.697 -3.881 H71 NLA 18 NLA H81 1H8 H 0 1 N N N 6.444 59.018 65.311 -2.292 0.413 -3.740 H81 NLA 19 NLA H91 1H9 H 0 1 N N N 8.424 58.300 66.726 -3.355 -0.313 -1.647 H91 NLA 20 NLA H101 1H10 H 0 0 N N N 10.427 57.365 65.727 -2.021 -0.767 0.338 H101 NLA 21 NLA H111 1H11 H 0 0 N N N 11.787 56.316 64.900 0.723 -1.626 2.347 H111 NLA 22 NLA H112 2H11 H 0 0 N N N 12.811 57.192 63.885 -0.883 -1.561 1.583 H112 NLA 23 NLA H H H 0 1 N N N 13.806 54.578 61.984 -1.123 0.828 4.367 H NLA 24 # 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 NLA C1 C2 DOUB Y N 1 NLA C1 C6 SING Y N 2 NLA C1 C10 SING Y N 3 NLA C2 C3 SING Y N 4 NLA C2 C11 SING N N 5 NLA C3 C4 DOUB Y N 6 NLA C3 H31 SING N N 7 NLA C4 C5 SING Y N 8 NLA C4 H41 SING N N 9 NLA C5 C6 DOUB Y N 10 NLA C5 H51 SING N N 11 NLA C6 C7 SING Y N 12 NLA C7 C8 DOUB Y N 13 NLA C7 H71 SING N N 14 NLA C8 C9 SING Y N 15 NLA C8 H81 SING N N 16 NLA C9 C10 DOUB Y N 17 NLA C9 H91 SING N N 18 NLA C10 H101 SING N N 19 NLA C11 C12 SING N N 20 NLA C11 H111 SING N N 21 NLA C11 H112 SING N N 22 NLA C12 O1 DOUB N N 23 NLA C12 O2 SING N N 24 NLA O2 H SING N N 25 # 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 NLA SMILES ACDLabs 10.04 "O=C(O)Cc2cccc1ccccc12" NLA SMILES_CANONICAL CACTVS 3.341 "OC(=O)Cc1cccc2ccccc12" NLA SMILES CACTVS 3.341 "OC(=O)Cc1cccc2ccccc12" NLA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2CC(=O)O" NLA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2CC(=O)O" NLA InChI InChI 1.03 "InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" NLA InChIKey InChI 1.03 PRPINYUDVPFIRX-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 NLA "SYSTEMATIC NAME" ACDLabs 10.04 "naphthalen-1-ylacetic acid" NLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-naphthalen-1-ylethanoic 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 NLA "Create component" 2002-05-22 RCSB NLA "Modify descriptor" 2011-06-04 RCSB #