data_JMP # _chem_comp.id JMP _chem_comp.name "2-{[3-(1-methylethoxy)phenyl]carbamoyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(3-Isopropoxy-phenyl)-phthalamicacid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-17 _chem_comp.pdbx_modified_date 2021-03-01 _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 299.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JMP _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 3AE6 _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 JMP N N N 0 1 N N N -20.669 -24.006 60.876 0.077 0.342 0.643 N JMP 1 JMP C1 C1 C 0 1 N N N -22.955 -26.996 58.959 3.151 -0.818 -1.540 C1 JMP 2 JMP O1 O1 O 0 1 N N N -20.658 -26.268 60.836 1.217 -1.561 0.527 O1 JMP 3 JMP C2 C2 C 0 1 Y N N -23.582 -26.115 59.997 3.457 0.146 -0.463 C2 JMP 4 JMP O2 O2 O 0 1 N N N -16.954 -20.958 61.076 -4.599 -0.043 -0.327 O2 JMP 5 JMP C3 C3 C 0 1 Y N N -22.775 -25.257 60.920 2.525 0.376 0.567 C3 JMP 6 JMP O3 O3 O 0 1 N N N -22.044 -27.894 59.310 4.095 -1.134 -2.448 O3 JMP 7 JMP C4 C4 C 0 1 Y N N -23.449 -24.472 61.853 2.825 1.287 1.576 C4 JMP 8 JMP O4 O4 O 0 1 N N N -23.280 -26.908 57.788 2.050 -1.326 -1.607 O4 JMP 9 JMP C5 C5 C 0 1 Y N N -24.841 -24.495 61.917 4.032 1.960 1.562 C5 JMP 10 JMP C6 C6 C 0 1 Y N N -25.591 -25.297 61.055 4.948 1.735 0.550 C6 JMP 11 JMP C7 C7 C 0 1 Y N N -24.970 -26.101 60.101 4.670 0.829 -0.457 C7 JMP 12 JMP C8 C8 C 0 1 N N N -21.271 -25.210 60.874 1.234 -0.347 0.578 C8 JMP 13 JMP C9 C9 C 0 1 Y N N -19.362 -23.768 61.185 -1.137 -0.342 0.765 C9 JMP 14 JMP C10 C10 C 0 1 Y N N -18.821 -22.491 60.974 -2.278 0.154 0.150 C10 JMP 15 JMP C11 C11 C 0 1 Y N N -17.480 -22.220 61.280 -3.480 -0.526 0.273 C11 JMP 16 JMP C12 C12 C 0 1 Y N N -16.687 -23.240 61.811 -3.539 -1.700 1.010 C12 JMP 17 JMP C13 C13 C 0 1 Y N N -17.214 -24.511 62.023 -2.401 -2.193 1.621 C13 JMP 18 JMP C14 C14 C 0 1 Y N N -18.546 -24.772 61.714 -1.201 -1.521 1.497 C14 JMP 19 JMP C15 C15 C 0 1 N N N -15.663 -20.729 60.492 -4.475 1.194 -1.032 C15 JMP 20 JMP C16 C16 C 0 1 N N N -15.694 -19.522 59.562 -5.577 1.291 -2.089 C16 JMP 21 JMP C17 C17 C 0 1 N N N -14.619 -20.499 61.578 -4.608 2.358 -0.048 C17 JMP 22 JMP HN HN H 0 1 N N N -21.230 -23.216 60.629 0.087 1.311 0.609 HN JMP 23 JMP HO3 HO3 H 0 1 N N N -21.757 -28.372 58.541 3.848 -1.770 -3.134 HO3 JMP 24 JMP H4 H4 H 0 1 N N N -22.890 -23.843 62.530 2.115 1.468 2.369 H4 JMP 25 JMP H5 H5 H 0 1 N N N -25.349 -23.881 62.647 4.262 2.667 2.346 H5 JMP 26 JMP H6 H6 H 0 1 N N N -26.668 -25.294 61.129 5.888 2.266 0.549 H6 JMP 27 JMP H7 H7 H 0 1 N N N -25.566 -26.714 59.442 5.391 0.655 -1.241 H7 JMP 28 JMP H10 H10 H 0 1 N N N -19.445 -21.707 60.571 -2.230 1.069 -0.422 H10 JMP 29 JMP H12 H12 H 0 1 N N N -15.655 -23.041 62.059 -4.475 -2.230 1.106 H12 JMP 30 JMP H13 H13 H 0 1 N N N -16.590 -25.294 62.427 -2.450 -3.107 2.194 H13 JMP 31 JMP H14 H14 H 0 1 N N N -18.952 -25.758 61.884 -0.313 -1.910 1.972 H14 JMP 32 JMP H15 H15 H 0 1 N N N -15.395 -21.623 59.910 -3.500 1.239 -1.518 H15 JMP 33 JMP H16 H16 H 0 1 N N N -14.695 -19.367 59.128 -6.551 1.246 -1.603 H16 JMP 34 JMP H16A H16A H 0 0 N N N -16.421 -19.699 58.756 -5.482 2.235 -2.627 H16A JMP 35 JMP H16B H16B H 0 0 N N N -15.989 -18.628 60.131 -5.482 0.462 -2.790 H16B JMP 36 JMP H17 H17 H 0 1 N N N -13.637 -20.325 61.113 -5.583 2.313 0.438 H17 JMP 37 JMP H17A H17A H 0 0 N N N -14.901 -19.621 62.177 -3.823 2.288 0.706 H17A JMP 38 JMP H17B H17B H 0 0 N N N -14.565 -21.385 62.228 -4.514 3.301 -0.585 H17B JMP 39 # # 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 JMP C8 N SING N N 1 JMP N C9 SING N N 2 JMP N HN SING N N 3 JMP O4 C1 DOUB N N 4 JMP C1 O3 SING N N 5 JMP C1 C2 SING N N 6 JMP O1 C8 DOUB N N 7 JMP C2 C7 DOUB Y N 8 JMP C2 C3 SING Y N 9 JMP C15 O2 SING N N 10 JMP O2 C11 SING N N 11 JMP C8 C3 SING N N 12 JMP C3 C4 DOUB Y N 13 JMP O3 HO3 SING N N 14 JMP C4 C5 SING Y N 15 JMP C4 H4 SING N N 16 JMP C6 C5 DOUB Y N 17 JMP C5 H5 SING N N 18 JMP C7 C6 SING Y N 19 JMP C6 H6 SING N N 20 JMP C7 H7 SING N N 21 JMP C10 C9 DOUB Y N 22 JMP C9 C14 SING Y N 23 JMP C10 C11 SING Y N 24 JMP C10 H10 SING N N 25 JMP C11 C12 DOUB Y N 26 JMP C12 C13 SING Y N 27 JMP C12 H12 SING N N 28 JMP C14 C13 DOUB Y N 29 JMP C13 H13 SING N N 30 JMP C14 H14 SING N N 31 JMP C16 C15 SING N N 32 JMP C15 C17 SING N N 33 JMP C15 H15 SING N N 34 JMP C16 H16 SING N N 35 JMP C16 H16A SING N N 36 JMP C16 H16B SING N N 37 JMP C17 H17 SING N N 38 JMP C17 H17A SING N N 39 JMP C17 H17B 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 JMP SMILES_CANONICAL CACTVS 3.352 "CC(C)Oc1cccc(NC(=O)c2ccccc2C(O)=O)c1" JMP SMILES CACTVS 3.352 "CC(C)Oc1cccc(NC(=O)c2ccccc2C(O)=O)c1" JMP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(=O)O" JMP SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(=O)O" JMP InChI InChI 1.03 "InChI=1S/C17H17NO4/c1-11(2)22-13-7-5-6-12(10-13)18-16(19)14-8-3-4-9-15(14)17(20)21/h3-11H,1-2H3,(H,18,19)(H,20,21)" JMP InChIKey InChI 1.03 KYJJIYQTBSEESE-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id JMP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "2-[(3-propan-2-yloxyphenyl)carbamoyl]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 JMP "Create component" 2010-02-17 PDBJ JMP "Modify aromatic_flag" 2011-06-04 RCSB JMP "Modify descriptor" 2011-06-04 RCSB JMP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JMP _pdbx_chem_comp_synonyms.name "N-(3-Isopropoxy-phenyl)-phthalamicacid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##