data_8JX # _chem_comp.id 8JX _chem_comp.name "5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-20 _chem_comp.pdbx_modified_date 2018-06-01 _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 337.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JX _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 5Y12 _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 8JX OAB O1 O 0 1 N N N -5.871 4.589 -15.067 -5.820 -2.120 0.588 OAB 8JX 1 8JX CAR C1 C 0 1 N N N -6.151 5.773 -15.365 -6.209 -1.287 -0.195 CAR 8JX 2 8JX OAE O2 O 0 1 N N N -5.576 6.732 -14.784 -7.457 -1.357 -0.686 OAE 8JX 3 8JX CAO C2 C 0 1 N N N -7.156 6.056 -16.417 -5.296 -0.164 -0.617 CAO 8JX 4 8JX CAM C3 C 0 1 N N N -7.979 7.305 -16.207 -3.946 -0.313 0.088 CAM 8JX 5 8JX CAL C4 C 0 1 N N N -7.773 8.442 -17.173 -3.019 0.826 -0.340 CAL 8JX 6 8JX CAN C5 C 0 1 N N N -7.813 8.121 -18.631 -1.669 0.677 0.364 CAN 8JX 7 8JX NAP N1 N 0 1 N N N -7.665 9.338 -19.563 -0.781 1.768 -0.046 NAP 8JX 8 8JX SAW S1 S 0 1 N N N -6.122 9.795 -19.696 0.589 2.092 0.826 SAW 8JX 9 8JX OAC O3 O 0 1 N N N -5.605 10.365 -18.429 1.243 3.165 0.162 OAC 8JX 10 8JX OAD O4 O 0 1 N N N -6.046 10.777 -20.787 0.193 2.148 2.190 OAD 8JX 11 8JX CAT C6 C 0 1 Y N N -5.101 8.312 -20.077 1.648 0.693 0.672 CAT 8JX 12 8JX CAV C7 C 0 1 Y N N -5.170 7.654 -21.297 2.172 0.339 -0.583 CAV 8JX 13 8JX CAK C8 C 0 1 Y N N -6.046 8.106 -22.347 1.869 1.084 -1.736 CAK 8JX 14 8JX CAG C9 C 0 1 Y N N -6.087 7.456 -23.532 2.395 0.712 -2.935 CAG 8JX 15 8JX CAF C10 C 0 1 Y N N -5.252 6.306 -23.745 3.231 -0.398 -3.038 CAF 8JX 16 8JX CAJ C11 C 0 1 Y N N -4.420 5.867 -22.732 3.547 -1.142 -1.943 CAJ 8JX 17 8JX CAU C12 C 0 1 Y N N -4.373 6.556 -21.506 3.023 -0.789 -0.689 CAU 8JX 18 8JX CAS C13 C 0 1 Y N N -3.506 6.106 -20.480 3.326 -1.536 0.468 CAS 8JX 19 8JX OAQ O5 O 0 1 N N N -2.706 4.989 -20.697 4.140 -2.620 0.388 OAQ 8JX 20 8JX CAA C14 C 0 1 N N N -2.062 4.398 -19.643 4.402 -3.326 1.602 CAA 8JX 21 8JX CAH C15 C 0 1 Y N N -3.455 6.750 -19.276 2.797 -1.160 1.670 CAH 8JX 22 8JX CAI C16 C 0 1 Y N N -4.247 7.859 -19.068 1.967 -0.047 1.770 CAI 8JX 23 8JX H1 H1 H 0 1 N N N -4.958 6.392 -14.147 -8.006 -2.093 -0.383 H1 8JX 24 8JX H2 H2 H 0 1 N N N -7.845 5.200 -16.467 -5.148 -0.202 -1.696 H2 8JX 25 8JX H3 H3 H 0 1 N N N -6.625 6.156 -17.375 -5.745 0.791 -0.344 H3 8JX 26 8JX H4 H4 H 0 1 N N N -7.753 7.683 -15.199 -4.093 -0.276 1.167 H4 8JX 27 8JX H5 H5 H 0 1 N N N -9.039 7.015 -16.260 -3.497 -1.269 -0.185 H5 8JX 28 8JX H6 H6 H 0 1 N N N -6.788 8.882 -16.959 -2.871 0.789 -1.420 H6 8JX 29 8JX H7 H7 H 0 1 N N N -8.558 9.187 -16.978 -3.467 1.781 -0.068 H7 8JX 30 8JX H8 H8 H 0 1 N N N -8.777 7.638 -18.849 -1.816 0.715 1.444 H8 8JX 31 8JX H9 H9 H 0 1 N N N -6.994 7.420 -18.850 -1.220 -0.278 0.092 H9 8JX 32 8JX H10 H10 H 0 1 N N N -8.199 10.098 -19.192 -0.996 2.300 -0.828 H10 8JX 33 8JX H11 H11 H 0 1 N N N -6.674 8.970 -22.187 1.222 1.946 -1.671 H11 8JX 34 8JX H12 H12 H 0 1 N N N -6.745 7.800 -24.316 2.160 1.286 -3.819 H12 8JX 35 8JX H13 H13 H 0 1 N N N -5.274 5.787 -24.692 3.635 -0.672 -4.002 H13 8JX 36 8JX H14 H14 H 0 1 N N N -3.804 4.993 -22.882 4.196 -2.000 -2.038 H14 8JX 37 8JX H15 H15 H 0 1 N N N -1.481 3.536 -20.004 4.878 -2.655 2.317 H15 8JX 38 8JX H16 H16 H 0 1 N N N -1.384 5.126 -19.173 3.464 -3.694 2.018 H16 8JX 39 8JX H17 H17 H 0 1 N N N -2.803 4.057 -18.905 5.063 -4.168 1.398 H17 8JX 40 8JX H18 H18 H 0 1 N N N -2.800 6.394 -18.495 3.029 -1.732 2.556 H18 8JX 41 8JX H19 H19 H 0 1 N N N -4.207 8.379 -18.122 1.565 0.232 2.733 H19 8JX 42 # 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 8JX CAF CAG SING Y N 1 8JX CAF CAJ DOUB Y N 2 8JX CAG CAK DOUB Y N 3 8JX CAJ CAU SING Y N 4 8JX CAK CAV SING Y N 5 8JX CAU CAV SING Y N 6 8JX CAU CAS DOUB Y N 7 8JX CAV CAT DOUB Y N 8 8JX OAD SAW DOUB N N 9 8JX OAQ CAS SING N N 10 8JX OAQ CAA SING N N 11 8JX CAS CAH SING Y N 12 8JX CAT SAW SING N N 13 8JX CAT CAI SING Y N 14 8JX SAW NAP SING N N 15 8JX SAW OAC DOUB N N 16 8JX NAP CAN SING N N 17 8JX CAH CAI DOUB Y N 18 8JX CAN CAL SING N N 19 8JX CAL CAM SING N N 20 8JX CAO CAM SING N N 21 8JX CAO CAR SING N N 22 8JX CAR OAB DOUB N N 23 8JX CAR OAE SING N N 24 8JX OAE H1 SING N N 25 8JX CAO H2 SING N N 26 8JX CAO H3 SING N N 27 8JX CAM H4 SING N N 28 8JX CAM H5 SING N N 29 8JX CAL H6 SING N N 30 8JX CAL H7 SING N N 31 8JX CAN H8 SING N N 32 8JX CAN H9 SING N N 33 8JX NAP H10 SING N N 34 8JX CAK H11 SING N N 35 8JX CAG H12 SING N N 36 8JX CAF H13 SING N N 37 8JX CAJ H14 SING N N 38 8JX CAA H15 SING N N 39 8JX CAA H16 SING N N 40 8JX CAA H17 SING N N 41 8JX CAH H18 SING N N 42 8JX CAI H19 SING N N 43 # 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 8JX InChI InChI 1.03 "InChI=1S/C16H19NO5S/c1-22-14-9-10-15(13-7-3-2-6-12(13)14)23(20,21)17-11-5-4-8-16(18)19/h2-3,6-7,9-10,17H,4-5,8,11H2,1H3,(H,18,19)" 8JX InChIKey InChI 1.03 ZPHHWDJVJHTZHN-UHFFFAOYSA-N 8JX SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c2ccccc12)[S](=O)(=O)NCCCCC(O)=O" 8JX SMILES CACTVS 3.385 "COc1ccc(c2ccccc12)[S](=O)(=O)NCCCCC(O)=O" 8JX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c2c1cccc2)S(=O)(=O)NCCCCC(=O)O" 8JX SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c2c1cccc2)S(=O)(=O)NCCCCC(=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 8JX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic 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 8JX "Create component" 2017-07-20 PDBJ 8JX "Initial release" 2018-06-06 RCSB #