data_LLG # _chem_comp.id LLG _chem_comp.name "2-aminoethyl naphthalen-1-ylacetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-26 _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 229.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLG _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 3BC4 _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 LLG N1 N1 N 0 1 N N N 6.010 6.010 0.000 5.206 1.293 -0.383 N1 LLG 1 LLG C4 C4 C 0 1 N N N 7.189 7.965 -0.542 3.677 -0.156 0.865 C4 LLG 2 LLG C5 C5 C 0 1 N N N 5.779 7.385 -0.452 5.115 0.043 0.384 C5 LLG 3 LLG C6 C6 C 0 1 N N N 8.556 7.754 -4.118 0.535 -0.737 -1.168 C6 LLG 4 LLG C7 C7 C 0 1 N N N 8.053 8.252 -2.768 1.500 -0.535 -0.029 C7 LLG 5 LLG C10 C10 C 0 1 Y N N 12.398 9.294 -2.608 -1.987 2.556 -0.221 C10 LLG 6 LLG C13 C13 C 0 1 Y N N 11.214 10.463 -4.983 -2.961 -0.008 0.195 C13 LLG 7 LLG C15 C15 C 0 1 Y N N 9.302 8.859 -4.897 -0.856 -0.926 -0.620 C15 LLG 8 LLG C17 C17 C 0 1 Y N N 9.410 10.612 -6.684 -2.629 -2.374 0.094 C17 LLG 9 LLG O6 O6 O 0 1 N N N 7.693 7.425 -1.770 2.805 -0.345 -0.280 O6 LLG 10 LLG C16 C16 C 0 1 Y N N 8.725 9.487 -6.014 -1.345 -2.180 -0.412 C16 LLG 11 LLG C18 C18 C 0 1 Y N N 10.636 11.061 -6.204 -3.431 -1.316 0.396 C18 LLG 12 LLG C14 C14 C 0 1 Y N N 10.532 9.443 -4.282 -1.655 0.190 -0.320 C14 LLG 13 LLG C9 C9 C 0 1 Y N N 11.181 8.803 -3.110 -1.185 1.499 -0.522 C9 LLG 14 LLG C11 C11 C 0 1 Y N N 13.061 10.418 -3.306 -3.271 2.362 0.286 C11 LLG 15 LLG C12 C12 C 0 1 Y N N 12.496 10.991 -4.449 -3.760 1.109 0.494 C12 LLG 16 LLG O8 O8 O 0 1 N N N 7.975 9.452 -2.581 1.100 -0.543 1.111 O8 LLG 17 LLG HN1 HN1 H 0 1 N N N 6.063 5.402 -0.793 6.147 1.447 -0.712 HN1 LLG 18 LLG HN1A HN1A H 0 0 N N N 6.869 5.967 0.510 4.550 1.295 -1.150 HN1A LLG 19 LLG H4 H4 H 0 1 N N N 7.173 9.065 -0.561 3.627 -1.035 1.508 H4 LLG 20 LLG H4A H4A H 0 1 N N N 7.813 7.706 0.326 3.356 0.722 1.425 H4A LLG 21 LLG H5 H5 H 0 1 N N N 5.268 7.411 -1.425 5.406 -0.794 -0.250 H5 LLG 22 LLG H5A H5A H 0 1 N N N 5.124 7.954 0.224 5.782 0.096 1.245 H5A LLG 23 LLG H6 H6 H 0 1 N N N 9.247 6.915 -3.949 0.553 0.136 -1.819 H6 LLG 24 LLG H6A H6A H 0 1 N N N 7.686 7.443 -4.714 0.824 -1.621 -1.737 H6A LLG 25 LLG H10 H10 H 0 1 N N N 12.843 8.858 -1.726 -1.622 3.561 -0.373 H10 LLG 26 LLG H17 H17 H 0 1 N N N 8.960 11.085 -7.544 -2.993 -3.379 0.250 H17 LLG 27 LLG H16 H16 H 0 1 N N N 7.771 9.144 -6.387 -0.729 -3.036 -0.643 H16 LLG 28 LLG H18 H18 H 0 1 N N N 11.165 11.846 -6.724 -4.423 -1.482 0.788 H18 LLG 29 LLG H9 H9 H 0 1 N N N 10.713 7.951 -2.639 -0.192 1.665 -0.914 H9 LLG 30 LLG H11 H11 H 0 1 N N N 13.996 10.802 -2.926 -3.887 3.218 0.516 H11 LLG 31 LLG H12 H12 H 0 1 N N N 12.990 11.815 -4.942 -4.757 0.974 0.887 H12 LLG 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 LLG N1 C5 SING N N 1 LLG C4 C5 SING N N 2 LLG C4 O6 SING N N 3 LLG C6 C7 SING N N 4 LLG C6 C15 SING N N 5 LLG C7 O6 SING N N 6 LLG C7 O8 DOUB N N 7 LLG C10 C9 DOUB Y N 8 LLG C10 C11 SING Y N 9 LLG C13 C18 DOUB Y N 10 LLG C13 C14 SING Y N 11 LLG C13 C12 SING Y N 12 LLG C15 C16 SING Y N 13 LLG C15 C14 DOUB Y N 14 LLG C17 C16 DOUB Y N 15 LLG C17 C18 SING Y N 16 LLG C14 C9 SING Y N 17 LLG C11 C12 DOUB Y N 18 LLG N1 HN1 SING N N 19 LLG N1 HN1A SING N N 20 LLG C4 H4 SING N N 21 LLG C4 H4A SING N N 22 LLG C5 H5 SING N N 23 LLG C5 H5A SING N N 24 LLG C6 H6 SING N N 25 LLG C6 H6A SING N N 26 LLG C10 H10 SING N N 27 LLG C17 H17 SING N N 28 LLG C16 H16 SING N N 29 LLG C18 H18 SING N N 30 LLG C9 H9 SING N N 31 LLG C11 H11 SING N N 32 LLG C12 H12 SING N N 33 # 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 LLG SMILES ACDLabs 10.04 "O=C(OCCN)Cc2cccc1ccccc12" LLG SMILES_CANONICAL CACTVS 3.341 "NCCOC(=O)Cc1cccc2ccccc12" LLG SMILES CACTVS 3.341 "NCCOC(=O)Cc1cccc2ccccc12" LLG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2CC(=O)OCCN" LLG SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2CC(=O)OCCN" LLG InChI InChI 1.03 "InChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2" LLG InChIKey InChI 1.03 PDCSQCHNOPNJMK-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 LLG "SYSTEMATIC NAME" ACDLabs 10.04 "2-aminoethyl naphthalen-1-ylacetate" LLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminoethyl 2-naphthalen-1-ylethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LLG "Create component" 2007-11-26 PDBJ LLG "Modify aromatic_flag" 2011-06-04 RCSB LLG "Modify descriptor" 2011-06-04 RCSB #