data_RA0 # _chem_comp.id RA0 _chem_comp.name "3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-27 _chem_comp.pdbx_modified_date 2017-04-21 _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 320.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RA0 _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 5JHH _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 RA0 OAW O1 O 0 1 N N N -29.134 18.037 36.482 -4.479 -3.325 1.133 OAW RA0 1 RA0 CAV C1 C 0 1 N N N -28.875 17.104 35.763 -4.177 -2.441 0.169 CAV RA0 2 RA0 OAX O2 O 0 1 N N N -28.005 17.054 34.891 -4.490 -2.665 -0.976 OAX RA0 3 RA0 CAU C2 C 0 1 N N N -29.772 15.981 36.016 -3.448 -1.168 0.516 CAU RA0 4 RA0 CAT C3 C 0 1 N N N -29.623 15.573 37.505 -3.230 -0.344 -0.754 CAT RA0 5 RA0 CAR C4 C 0 1 Y N N -29.155 14.288 37.689 -2.501 0.929 -0.408 CAR RA0 6 RA0 CAS C5 C 0 1 Y N N -29.406 13.677 38.899 -1.121 0.961 -0.427 CAS RA0 7 RA0 CAQ C6 C 0 1 Y N N -28.428 13.584 36.717 -3.216 2.066 -0.076 CAQ RA0 8 RA0 CAP C7 C 0 1 Y N N -27.968 12.316 36.927 -2.551 3.236 0.242 CAP RA0 9 RA0 CAO C8 C 0 1 Y N N -28.241 11.741 38.126 -1.170 3.273 0.229 CAO RA0 10 RA0 CAL C9 C 0 1 Y N N -28.931 12.396 39.126 -0.450 2.134 -0.108 CAL RA0 11 RA0 NAK N1 N 0 1 N N N -29.137 11.730 40.285 0.947 2.170 -0.127 NAK RA0 12 RA0 CAM C10 C 0 1 N N N -30.430 11.082 40.605 1.651 3.436 0.093 CAM RA0 13 RA0 CAN C11 C 0 1 N N N -31.214 10.699 39.339 1.921 3.616 1.588 CAN RA0 14 RA0 CAI C12 C 0 1 Y N N -28.114 11.666 41.164 1.668 1.005 -0.353 CAI RA0 15 RA0 NAJ N2 N 0 1 Y N N -27.542 10.503 41.500 1.931 0.205 0.660 NAJ RA0 16 RA0 CAF C13 C 0 1 Y N N -26.533 10.416 42.377 2.622 -0.927 0.487 CAF RA0 17 RA0 CAA C14 C 0 1 Y N N -25.961 9.187 42.676 2.900 -1.777 1.571 CAA RA0 18 RA0 CAB C15 C 0 1 Y N N -24.918 9.075 43.564 3.605 -2.924 1.367 CAB RA0 19 RA0 CAC C16 C 0 1 Y N N -24.453 10.237 44.167 4.059 -3.272 0.098 CAC RA0 20 RA0 CAD C17 C 0 1 Y N N -25.001 11.470 43.884 3.809 -2.473 -0.977 CAD RA0 21 RA0 CAE C18 C 0 1 Y N N -26.041 11.536 42.978 3.084 -1.283 -0.803 CAE RA0 22 RA0 CAG C19 C 0 1 Y N N -26.611 12.746 42.648 2.806 -0.431 -1.892 CAG RA0 23 RA0 CAH C20 C 0 1 Y N N -27.644 12.824 41.748 2.093 0.706 -1.655 CAH RA0 24 RA0 H1 H1 H 0 1 N N N -28.555 18.763 36.281 -4.947 -4.127 0.862 H1 RA0 25 RA0 H2 H2 H 0 1 N N N -30.811 16.280 35.813 -4.041 -0.592 1.226 H2 RA0 26 RA0 H3 H3 H 0 1 N N N -29.501 15.134 35.368 -2.484 -1.412 0.961 H3 RA0 27 RA0 H4 H4 H 0 1 N N N -28.921 16.270 37.986 -2.637 -0.920 -1.464 H4 RA0 28 RA0 H5 H5 H 0 1 N N N -30.609 15.655 37.987 -4.195 -0.100 -1.200 H5 RA0 29 RA0 H6 H6 H 0 1 N N N -29.968 14.193 39.663 -0.564 0.073 -0.690 H6 RA0 30 RA0 H7 H7 H 0 1 N N N -28.225 14.062 35.770 -4.295 2.040 -0.066 H7 RA0 31 RA0 H8 H8 H 0 1 N N N -27.408 11.790 36.168 -3.112 4.122 0.499 H8 RA0 32 RA0 H9 H9 H 0 1 N N N -27.905 10.730 38.305 -0.652 4.187 0.477 H9 RA0 33 RA0 H10 H10 H 0 1 N N N -31.038 11.778 41.201 2.597 3.424 -0.449 H10 RA0 34 RA0 H11 H11 H 0 1 N N N -30.235 10.171 41.191 1.036 4.260 -0.268 H11 RA0 35 RA0 H12 H12 H 0 1 N N N -32.163 10.223 39.625 2.445 4.558 1.751 H12 RA0 36 RA0 H13 H13 H 0 1 N N N -31.421 11.604 38.748 0.976 3.628 2.129 H13 RA0 37 RA0 H14 H14 H 0 1 N N N -30.618 9.997 38.737 2.536 2.792 1.948 H14 RA0 38 RA0 H15 H15 H 0 1 N N N -26.345 8.297 42.199 2.556 -1.521 2.562 H15 RA0 39 RA0 H16 H16 H 0 1 N N N -24.475 8.115 43.786 3.817 -3.574 2.204 H16 RA0 40 RA0 H17 H17 H 0 1 N N N -23.641 10.173 44.876 4.616 -4.187 -0.037 H17 RA0 41 RA0 H18 H18 H 0 1 N N N -24.625 12.364 44.360 4.166 -2.753 -1.957 H18 RA0 42 RA0 H19 H19 H 0 1 N N N -26.238 13.650 43.106 3.144 -0.675 -2.888 H19 RA0 43 RA0 H20 H20 H 0 1 N N N -28.083 13.779 41.500 1.860 1.377 -2.469 H20 RA0 44 # 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 RA0 OAX CAV DOUB N N 1 RA0 CAV CAU SING N N 2 RA0 CAV OAW SING N N 3 RA0 CAU CAT SING N N 4 RA0 CAQ CAP DOUB Y N 5 RA0 CAQ CAR SING Y N 6 RA0 CAP CAO SING Y N 7 RA0 CAT CAR SING N N 8 RA0 CAR CAS DOUB Y N 9 RA0 CAO CAL DOUB Y N 10 RA0 CAS CAL SING Y N 11 RA0 CAL NAK SING N N 12 RA0 CAN CAM SING N N 13 RA0 NAK CAM SING N N 14 RA0 NAK CAI SING N N 15 RA0 CAI NAJ DOUB Y N 16 RA0 CAI CAH SING Y N 17 RA0 NAJ CAF SING Y N 18 RA0 CAH CAG DOUB Y N 19 RA0 CAF CAA DOUB Y N 20 RA0 CAF CAE SING Y N 21 RA0 CAG CAE SING Y N 22 RA0 CAA CAB SING Y N 23 RA0 CAE CAD DOUB Y N 24 RA0 CAB CAC DOUB Y N 25 RA0 CAD CAC SING Y N 26 RA0 OAW H1 SING N N 27 RA0 CAU H2 SING N N 28 RA0 CAU H3 SING N N 29 RA0 CAT H4 SING N N 30 RA0 CAT H5 SING N N 31 RA0 CAS H6 SING N N 32 RA0 CAQ H7 SING N N 33 RA0 CAP H8 SING N N 34 RA0 CAO H9 SING N N 35 RA0 CAM H10 SING N N 36 RA0 CAM H11 SING N N 37 RA0 CAN H12 SING N N 38 RA0 CAN H13 SING N N 39 RA0 CAN H14 SING N N 40 RA0 CAA H15 SING N N 41 RA0 CAB H16 SING N N 42 RA0 CAC H17 SING N N 43 RA0 CAD H18 SING N N 44 RA0 CAG H19 SING N N 45 RA0 CAH H20 SING N N 46 # 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 RA0 SMILES ACDLabs 12.01 "OC(CCc1cc(ccc1)N(CC)c3nc2ccccc2cc3)=O" RA0 InChI InChI 1.03 "InChI=1S/C20H20N2O2/c1-2-22(17-8-5-6-15(14-17)10-13-20(23)24)19-12-11-16-7-3-4-9-18(16)21-19/h3-9,11-12,14H,2,10,13H2,1H3,(H,23,24)" RA0 InChIKey InChI 1.03 CGGUWDMVJGUARS-UHFFFAOYSA-N RA0 SMILES_CANONICAL CACTVS 3.385 "CCN(c1cccc(CCC(O)=O)c1)c2ccc3ccccc3n2" RA0 SMILES CACTVS 3.385 "CCN(c1cccc(CCC(O)=O)c1)c2ccc3ccccc3n2" RA0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCN(c1cccc(c1)CCC(=O)O)c2ccc3ccccc3n2" RA0 SMILES "OpenEye OEToolkits" 2.0.4 "CCN(c1cccc(c1)CCC(=O)O)c2ccc3ccccc3n2" # 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 RA0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid" RA0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[3-[ethyl(quinolin-2-yl)amino]phenyl]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 RA0 "Create component" 2016-04-27 RCSB RA0 "Initial release" 2017-04-26 RCSB #