data_70G # _chem_comp.id 70G _chem_comp.name "3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-05 _chem_comp.pdbx_modified_date 2017-04-07 _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 218.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70G _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 5SUW _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 70G C10 C1 C 0 1 N N N 4.126 -8.072 -19.538 -1.574 -0.293 -0.477 C10 70G 1 70G C11 C2 C 0 1 N N N 4.003 -9.540 -19.104 -3.057 -0.033 -0.540 C11 70G 2 70G C14 C3 C 0 1 Y N N 5.879 -5.599 -24.731 2.762 1.081 -0.902 C14 70G 3 70G C15 C4 C 0 1 Y N N 5.187 -4.445 -24.580 2.311 2.338 -0.555 C15 70G 4 70G C01 C5 C 0 1 N N N 4.151 -4.500 -20.847 -0.620 1.485 1.655 C01 70G 5 70G C02 C6 C 0 1 Y N N 4.776 -4.937 -22.217 0.576 1.341 0.751 C02 70G 6 70G C03 C7 C 0 1 Y N N 5.496 -6.130 -22.378 1.030 0.075 0.404 C03 70G 7 70G C04 C8 C 0 1 Y N N 6.053 -6.458 -23.637 2.121 -0.056 -0.426 C04 70G 8 70G C05 C9 C 0 1 N N N 6.857 -7.757 -23.893 2.657 -1.396 -0.856 C05 70G 9 70G C06 C10 C 0 1 N N N 7.028 -8.689 -22.688 2.142 -2.501 0.064 C06 70G 10 70G C07 C11 C 0 1 N N N 6.892 -7.931 -21.314 0.618 -2.374 0.168 C07 70G 11 70G C08 C12 C 0 1 N N R 5.695 -7.063 -21.188 0.293 -1.113 0.966 C08 70G 12 70G C09 C13 C 0 1 N N N 4.513 -7.959 -21.005 -1.213 -0.849 0.902 C09 70G 13 70G O12 O1 O 0 1 N N N 4.627 -9.961 -18.032 -3.605 0.460 -1.662 O12 70G 14 70G O13 O2 O 0 1 N N N 3.361 -10.311 -19.738 -3.754 -0.269 0.419 O13 70G 15 70G C16 C14 C 0 1 Y N N 4.613 -4.095 -23.303 1.212 2.468 0.273 C16 70G 16 70G H1 H1 H 0 1 N N N 4.896 -7.581 -18.925 -1.299 -1.016 -1.244 H1 70G 17 70G H2 H2 H 0 1 N N N 3.159 -7.570 -19.383 -1.035 0.639 -0.646 H2 70G 18 70G H3 H3 H 0 1 N N N 6.296 -5.857 -25.693 3.619 0.980 -1.552 H3 70G 19 70G H4 H4 H 0 1 N N N 5.064 -3.781 -25.423 2.815 3.216 -0.930 H4 70G 20 70G H5 H5 H 0 1 N N N 3.125 -4.890 -20.770 -0.508 0.822 2.514 H5 70G 21 70G H6 H6 H 0 1 N N N 4.758 -4.902 -20.022 -0.694 2.516 2.000 H6 70G 22 70G H7 H7 H 0 1 N N N 4.131 -3.402 -20.787 -1.524 1.219 1.107 H7 70G 23 70G H8 H8 H 0 1 N N N 6.342 -8.321 -24.685 2.335 -1.600 -1.877 H8 70G 24 70G H9 H9 H 0 1 N N N 7.860 -7.469 -24.241 3.746 -1.376 -0.820 H9 70G 25 70G H10 H10 H 0 1 N N N 6.258 -9.473 -22.736 2.402 -3.475 -0.351 H10 70G 26 70G H11 H11 H 0 1 N N N 8.025 -9.151 -22.738 2.588 -2.392 1.053 H11 70G 27 70G H12 H12 H 0 1 N N N 6.853 -8.683 -20.513 0.187 -2.298 -0.830 H12 70G 28 70G H13 H13 H 0 1 N N N 7.784 -7.301 -21.183 0.211 -3.246 0.679 H13 70G 29 70G H14 H14 H 0 1 N N N 5.805 -6.444 -20.285 0.587 -1.259 2.006 H14 70G 30 70G H15 H15 H 0 1 N N N 3.662 -7.549 -21.569 -1.488 -0.125 1.669 H15 70G 31 70G H16 H16 H 0 1 N N N 4.760 -8.960 -21.389 -1.752 -1.781 1.071 H16 70G 32 70G H17 H17 H 0 1 N N N 4.461 -10.889 -17.912 -4.560 0.610 -1.656 H17 70G 33 70G H18 H18 H 0 1 N N N 4.056 -3.176 -23.195 0.853 3.450 0.547 H18 70G 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 70G C14 C15 DOUB Y N 1 70G C14 C04 SING Y N 2 70G C15 C16 SING Y N 3 70G C05 C04 SING N N 4 70G C05 C06 SING N N 5 70G C04 C03 DOUB Y N 6 70G C16 C02 DOUB Y N 7 70G C06 C07 SING N N 8 70G C03 C02 SING Y N 9 70G C03 C08 SING N N 10 70G C02 C01 SING N N 11 70G C07 C08 SING N N 12 70G C08 C09 SING N N 13 70G C09 C10 SING N N 14 70G O13 C11 DOUB N N 15 70G C10 C11 SING N N 16 70G C11 O12 SING N N 17 70G C10 H1 SING N N 18 70G C10 H2 SING N N 19 70G C14 H3 SING N N 20 70G C15 H4 SING N N 21 70G C01 H5 SING N N 22 70G C01 H6 SING N N 23 70G C01 H7 SING N N 24 70G C05 H8 SING N N 25 70G C05 H9 SING N N 26 70G C06 H10 SING N N 27 70G C06 H11 SING N N 28 70G C07 H12 SING N N 29 70G C07 H13 SING N N 30 70G C08 H14 SING N N 31 70G C09 H15 SING N N 32 70G C09 H16 SING N N 33 70G O12 H17 SING N N 34 70G C16 H18 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 70G SMILES ACDLabs 12.01 "C(C(O)=O)CC2c1c(C)cccc1CCC2" 70G InChI InChI 1.03 "InChI=1S/C14H18O2/c1-10-4-2-5-11-6-3-7-12(14(10)11)8-9-13(15)16/h2,4-5,12H,3,6-9H2,1H3,(H,15,16)/t12-/m1/s1" 70G InChIKey InChI 1.03 IAGVZFLDKNPTAP-GFCCVEGCSA-N 70G SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2CCC[C@H](CCC(O)=O)c12" 70G SMILES CACTVS 3.385 "Cc1cccc2CCC[CH](CCC(O)=O)c12" 70G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cccc2c1[C@H](CCC2)CCC(=O)O" 70G SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cccc2c1C(CCC2)CCC(=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 70G "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid" 70G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-[(1~{R})-8-methyl-1,2,3,4-tetrahydronaphthalen-1-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 70G "Create component" 2016-08-05 RCSB 70G "Initial release" 2017-04-12 RCSB #