data_JWH # _chem_comp.id JWH _chem_comp.name "2-(octanoylamino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-05 _chem_comp.pdbx_modified_date 2019-06-28 _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 263.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JWH _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 6RA3 _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 JWH C4 C1 C 0 1 Y N N 18.644 9.656 19.570 2.593 -1.838 0.324 C4 JWH 1 JWH C14 C2 C 0 1 N N N 24.124 9.429 24.950 -7.255 -0.384 -0.434 C14 JWH 2 JWH C5 C3 C 0 1 Y N N 18.858 11.019 18.905 2.557 -0.451 0.288 C5 JWH 3 JWH C6 C4 C 0 1 Y N N 18.932 10.999 17.583 3.711 0.265 -0.065 C6 JWH 4 JWH C11 C5 C 0 1 N N N 20.785 10.949 23.854 -3.565 0.456 0.274 C11 JWH 5 JWH C7 C6 C 0 1 N N N 19.182 12.359 16.961 3.686 1.738 -0.107 C7 JWH 6 JWH C8 C7 C 0 1 N N N 19.292 12.778 20.901 0.189 -0.298 0.255 C8 JWH 7 JWH C9 C8 C 0 1 N N N 19.186 11.851 22.118 -1.077 0.481 0.502 C9 JWH 8 JWH C10 C9 C 0 1 N N N 20.307 12.197 23.102 -2.279 -0.335 0.023 C10 JWH 9 JWH C12 C10 C 0 1 N N N 22.224 11.096 24.360 -4.767 -0.359 -0.205 C12 JWH 10 JWH C13 C11 C 0 1 N N N 22.842 9.706 24.142 -6.053 0.432 0.045 C13 JWH 11 JWH N1 N1 N 0 1 N N N 19.096 12.361 19.526 1.382 0.227 0.600 N1 JWH 12 JWH C3 C12 C 0 1 Y N N 18.498 8.546 18.855 3.761 -2.508 0.019 C3 JWH 13 JWH C1 C13 C 0 1 Y N N 18.765 9.718 16.770 4.885 -0.427 -0.377 C1 JWH 14 JWH C15 C14 C 0 1 N N N 24.113 7.951 25.364 -8.541 0.407 -0.183 C15 JWH 15 JWH C2 C15 C 0 1 Y N N 18.566 8.563 17.356 4.903 -1.804 -0.331 C2 JWH 16 JWH O1 O1 O 0 1 N N N 19.140 13.351 17.767 4.765 2.418 -0.542 O1 JWH 17 JWH O2 O2 O 0 1 N N N 19.456 12.474 15.730 2.693 2.339 0.251 O2 JWH 18 JWH O3 O3 O 0 1 N N N 19.555 13.939 21.032 0.135 -1.397 -0.254 O3 JWH 19 JWH H4 H1 H 0 1 N N N 18.611 9.596 20.648 1.708 -2.394 0.596 H4 JWH 20 JWH H17 H2 H 0 1 N N N 25.008 9.636 24.330 -7.155 -0.586 -1.500 H17 JWH 21 JWH H18 H3 H 0 1 N N N 24.146 10.067 25.845 -7.296 -1.326 0.112 H18 JWH 22 JWH H11 H4 H 0 1 N N N 20.122 10.778 24.715 -3.665 0.659 1.340 H11 JWH 23 JWH H12 H5 H 0 1 N N N 20.734 10.085 23.175 -3.524 1.399 -0.272 H12 JWH 24 JWH H7 H6 H 0 1 N N N 18.210 11.991 22.606 -1.177 0.683 1.569 H7 JWH 25 JWH H8 H7 H 0 1 N N N 19.288 10.804 21.795 -1.036 1.423 -0.044 H8 JWH 26 JWH H9 H8 H 0 1 N N N 21.153 12.628 22.546 -2.320 -1.277 0.569 H9 JWH 27 JWH H10 H9 H 0 1 N N N 19.933 12.933 23.829 -2.180 -0.537 -1.043 H10 JWH 28 JWH H13 H10 H 0 1 N N N 22.765 11.859 23.781 -4.667 -0.562 -1.272 H13 JWH 29 JWH H14 H11 H 0 1 N N N 22.237 11.366 25.426 -4.808 -1.302 0.341 H14 JWH 30 JWH H15 H12 H 0 1 N N N 22.092 8.952 24.422 -6.012 1.374 -0.501 H15 JWH 31 JWH H16 H13 H 0 1 N N N 23.083 9.604 23.074 -6.153 0.634 1.112 H16 JWH 32 JWH H6 H14 H 0 1 N N N 19.125 13.113 18.867 1.421 1.077 1.066 H6 JWH 33 JWH H3 H15 H 0 1 N N N 18.326 7.609 19.364 3.786 -3.587 0.052 H3 JWH 34 JWH H1 H16 H 0 1 N N N 18.812 9.764 15.692 5.777 0.116 -0.650 H1 JWH 35 JWH H21 H17 H 0 1 N N N 25.020 7.725 25.944 -9.397 -0.174 -0.525 H21 JWH 36 JWH H20 H18 H 0 1 N N N 23.224 7.750 25.980 -8.641 0.609 0.883 H20 JWH 37 JWH H19 H19 H 0 1 N N N 24.087 7.319 24.464 -8.500 1.349 -0.729 H19 JWH 38 JWH H2 H20 H 0 1 N N N 18.455 7.656 16.781 5.810 -2.338 -0.572 H2 JWH 39 JWH H5 H21 H 0 1 N N N 19.342 14.151 17.296 4.702 3.383 -0.551 H5 JWH 40 # # 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 JWH O2 C7 DOUB N N 1 JWH C1 C2 DOUB Y N 2 JWH C1 C6 SING Y N 3 JWH C7 C6 SING N N 4 JWH C7 O1 SING N N 5 JWH C2 C3 SING Y N 6 JWH C6 C5 DOUB Y N 7 JWH C3 C4 DOUB Y N 8 JWH C5 N1 SING N N 9 JWH C5 C4 SING Y N 10 JWH N1 C8 SING N N 11 JWH C8 O3 DOUB N N 12 JWH C8 C9 SING N N 13 JWH C9 C10 SING N N 14 JWH C10 C11 SING N N 15 JWH C11 C12 SING N N 16 JWH C13 C12 SING N N 17 JWH C13 C14 SING N N 18 JWH C14 C15 SING N N 19 JWH C4 H4 SING N N 20 JWH C14 H17 SING N N 21 JWH C14 H18 SING N N 22 JWH C11 H11 SING N N 23 JWH C11 H12 SING N N 24 JWH C9 H7 SING N N 25 JWH C9 H8 SING N N 26 JWH C10 H9 SING N N 27 JWH C10 H10 SING N N 28 JWH C12 H13 SING N N 29 JWH C12 H14 SING N N 30 JWH C13 H15 SING N N 31 JWH C13 H16 SING N N 32 JWH N1 H6 SING N N 33 JWH C3 H3 SING N N 34 JWH C1 H1 SING N N 35 JWH C15 H21 SING N N 36 JWH C15 H20 SING N N 37 JWH C15 H19 SING N N 38 JWH C2 H2 SING N N 39 JWH O1 H5 SING N N 40 # # 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 JWH InChI InChI 1.03 "InChI=1S/C15H21NO3/c1-2-3-4-5-6-11-14(17)16-13-10-8-7-9-12(13)15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)" JWH InChIKey InChI 1.03 DIBJPKPIMHBNDD-UHFFFAOYSA-N JWH SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)Nc1ccccc1C(O)=O" JWH SMILES CACTVS 3.385 "CCCCCCCC(=O)Nc1ccccc1C(O)=O" JWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)Nc1ccccc1C(=O)O" JWH SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)Nc1ccccc1C(=O)O" # _pdbx_chem_comp_identifier.comp_id JWH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-(octanoylamino)benzoic 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 JWH "Create component" 2019-04-05 RCSB JWH "Initial release" 2019-07-03 RCSB ##