data_2PQ # _chem_comp.id 2PQ _chem_comp.name "2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H41 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 591.736 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2PQ _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 3GBK _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 2PQ CAB CAB C 0 1 Y N N 32.911 -5.396 47.106 -8.411 3.082 -0.129 CAB 2PQ 1 2PQ CAC CAC C 0 1 Y N N 32.777 -5.945 48.372 -9.314 4.120 -0.026 CAC 2PQ 2 2PQ CAD CAD C 0 1 Y N N 32.956 -7.317 48.527 -10.661 3.855 0.144 CAD 2PQ 3 2PQ CAE CAE C 0 1 Y N N 33.271 -8.134 47.437 -11.111 2.549 0.212 CAE 2PQ 4 2PQ CAF CAF C 0 1 Y N N 33.399 -7.592 46.165 -10.217 1.502 0.110 CAF 2PQ 5 2PQ CAA CAA C 0 1 Y N N 33.218 -6.225 46.013 -8.859 1.763 -0.067 CAA 2PQ 6 2PQ CAJ CAJ C 0 1 Y N N 33.352 -5.658 44.755 -7.894 0.643 -0.177 CAJ 2PQ 7 2PQ CAK CAK C 0 1 Y N N 34.544 -5.838 44.046 -8.347 -0.675 -0.115 CAK 2PQ 8 2PQ CAL CAL C 0 1 Y N N 34.702 -5.278 42.788 -7.452 -1.716 -0.217 CAL 2PQ 9 2PQ CAI CAI C 0 1 Y N N 32.285 -4.905 44.238 -6.535 0.909 -0.349 CAI 2PQ 10 2PQ CAH CAH C 0 1 Y N N 32.441 -4.330 42.985 -5.638 -0.130 -0.452 CAH 2PQ 11 2PQ CAG CAG C 0 1 Y N N 33.641 -4.516 42.267 -6.089 -1.452 -0.384 CAG 2PQ 12 2PQ CBP CBP C 0 1 N N N 33.731 -3.871 40.894 -5.128 -2.567 -0.493 CBP 2PQ 13 2PQ OBQ OBQ O 0 1 N N N 32.685 -3.705 40.285 -5.520 -3.681 -0.781 OBQ 2PQ 14 2PQ CAP CAP C 0 1 Y N N 35.075 -3.484 40.282 -3.692 -2.329 -0.252 CAP 2PQ 15 2PQ CAO CAO C 0 1 Y N N 35.206 -3.471 38.887 -3.284 -1.272 0.567 CAO 2PQ 16 2PQ CAN CAN C 0 1 Y N N 36.438 -3.160 38.294 -1.943 -1.054 0.789 CAN 2PQ 17 2PQ CBM CBM C 0 1 N N N 36.531 -3.136 36.761 -1.502 0.085 1.671 CBM 2PQ 18 2PQ CBN CBN C 0 1 N N N 35.506 -3.963 36.007 -1.184 1.307 0.807 CBN 2PQ 19 2PQ CBO CBO C 0 1 N N N 35.537 -3.554 34.544 -0.737 2.463 1.703 CBO 2PQ 20 2PQ CAQ CAQ C 0 1 Y N N 36.190 -3.182 41.089 -2.736 -3.164 -0.838 CAQ 2PQ 21 2PQ CAR CAR C 0 1 Y N N 37.432 -2.857 40.513 -1.397 -2.939 -0.611 CAR 2PQ 22 2PQ CAM CAM C 0 1 Y N N 37.556 -2.855 39.115 -0.995 -1.883 0.200 CAM 2PQ 23 2PQ OBL OBL O 0 1 N N N 38.735 -2.533 38.481 0.326 -1.664 0.421 OBL 2PQ 24 2PQ CBK CBK C 0 1 N N N 40.069 -2.570 39.079 1.246 -2.554 -0.215 CBK 2PQ 25 2PQ CBJ CBJ C 0 1 N N N 41.053 -3.108 38.038 2.677 -2.153 0.149 CBJ 2PQ 26 2PQ CBI CBI C 0 1 N N N 40.289 -3.654 36.822 3.662 -3.105 -0.531 CBI 2PQ 27 2PQ NAX NAX N 0 1 N N N 40.371 -5.163 36.613 5.029 -2.788 -0.098 NAX 2PQ 28 2PQ CAY CAY C 0 1 N N N 41.318 -5.998 37.408 5.215 -3.099 1.321 CAY 2PQ 29 2PQ CAZ CAZ C 0 1 N N N 40.660 -7.328 37.834 6.647 -2.722 1.722 CAZ 2PQ 30 2PQ CBA CBA C 0 1 N N N 40.172 -8.123 36.634 6.766 -1.197 1.668 CBA 2PQ 31 2PQ CAV CAV C 0 1 Y N N 39.457 -7.216 35.607 6.178 -0.688 0.376 CAV 2PQ 32 2PQ CAW CAW C 0 1 Y N N 39.577 -5.803 35.616 5.362 -1.473 -0.419 CAW 2PQ 33 2PQ CBH CBH C 0 1 Y N N 38.897 -5.023 34.664 4.842 -0.943 -1.601 CBH 2PQ 34 2PQ CAT CAT C 0 1 Y N N 38.123 -5.619 33.684 5.140 0.348 -1.981 CAT 2PQ 35 2PQ CAS CAS C 0 1 Y N N 38.025 -7.010 33.644 5.959 1.130 -1.189 CAS 2PQ 36 2PQ CAU CAU C 0 1 Y N N 38.674 -7.817 34.611 6.477 0.613 -0.012 CAU 2PQ 37 2PQ OBE OBE O 0 1 N N N 38.644 -9.209 34.639 7.282 1.383 0.767 OBE 2PQ 38 2PQ CBD CBD C 0 1 N N N 37.667 -10.097 34.090 7.444 2.749 0.382 CBD 2PQ 39 2PQ CBF CBF C 0 1 N N N 38.045 -11.548 34.448 6.078 3.438 0.359 CBF 2PQ 40 2PQ CBG CBG C 0 1 N N N 36.307 -9.764 34.690 8.355 3.458 1.387 CBG 2PQ 41 2PQ CBB CBB C 0 1 N N N 37.612 -9.971 32.550 8.063 2.815 -0.990 CBB 2PQ 42 2PQ OBR OBR O 0 1 N N N 38.574 -10.402 31.875 8.338 1.796 -1.579 OBR 2PQ 43 2PQ OBC OBC O 0 1 N N N 36.595 -9.420 32.075 8.309 4.005 -1.559 OBC 2PQ 44 2PQ HAB HAB H 0 1 N N N 32.780 -4.334 46.960 -7.360 3.290 -0.261 HAB 2PQ 45 2PQ HAC HAC H 0 1 N N N 32.539 -5.321 49.221 -8.969 5.142 -0.079 HAC 2PQ 46 2PQ HAD HAD H 0 1 N N N 32.850 -7.758 49.507 -11.364 4.671 0.224 HAD 2PQ 47 2PQ HAE HAE H 0 1 N N N 33.416 -9.194 47.585 -12.164 2.347 0.345 HAE 2PQ 48 2PQ HAF HAF H 0 1 N N N 33.633 -8.218 45.317 -10.570 0.482 0.164 HAF 2PQ 49 2PQ HAK HAK H 0 1 N N N 35.346 -6.416 44.481 -9.399 -0.879 0.014 HAK 2PQ 50 2PQ HAL HAL H 0 1 N N N 35.612 -5.422 42.225 -7.802 -2.736 -0.168 HAL 2PQ 51 2PQ HAI HAI H 0 1 N N N 31.371 -4.777 44.799 -6.187 1.930 -0.401 HAI 2PQ 52 2PQ HAH HAH H 0 1 N N N 31.643 -3.740 42.559 -4.586 0.076 -0.586 HAH 2PQ 53 2PQ HAO HAO H 0 1 N N N 34.354 -3.702 38.265 -4.020 -0.627 1.024 HAO 2PQ 54 2PQ HBM HBM H 0 1 N N N 36.402 -2.091 36.444 -2.300 0.333 2.371 HBM 2PQ 55 2PQ HBMA HBMA H 0 0 N N N 37.507 -3.582 36.518 -0.611 -0.209 2.226 HBMA 2PQ 56 2PQ HBN HBN H 0 1 N N N 35.749 -5.032 36.100 -0.386 1.059 0.107 HBN 2PQ 57 2PQ HBNA HBNA H 0 0 N N N 34.503 -3.791 36.424 -2.076 1.601 0.252 HBNA 2PQ 58 2PQ HBO HBO H 0 1 N N N 35.544 -2.457 34.470 0.155 2.169 2.258 HBO 2PQ 59 2PQ HBOA HBOA H 0 0 N N N 36.442 -3.960 34.069 -0.510 3.334 1.087 HBOA 2PQ 60 2PQ HBOB HBOB H 0 0 N N N 34.646 -3.950 34.034 -1.535 2.711 2.403 HBOB 2PQ 61 2PQ HAQ HAQ H 0 1 N N N 36.090 -3.200 42.164 -3.047 -3.985 -1.467 HAQ 2PQ 62 2PQ HAR HAR H 0 1 N N N 38.278 -2.612 41.138 -0.657 -3.584 -1.062 HAR 2PQ 63 2PQ HBK HBK H 0 1 N N N 40.368 -1.557 39.386 1.057 -3.573 0.122 HBK 2PQ 64 2PQ HBKA HBKA H 0 0 N N N 40.066 -3.221 39.966 1.117 -2.498 -1.296 HBKA 2PQ 65 2PQ HBJ HBJ H 0 1 N N N 41.718 -2.295 37.713 2.865 -1.134 -0.187 HBJ 2PQ 66 2PQ HBJA HBJA H 0 0 N N N 41.644 -3.920 38.487 2.806 -2.209 1.230 HBJA 2PQ 67 2PQ HBI HBI H 0 1 N N N 39.228 -3.397 36.956 3.423 -4.133 -0.257 HBI 2PQ 68 2PQ HBIA HBIA H 0 0 N N N 40.760 -3.199 35.938 3.589 -2.992 -1.613 HBIA 2PQ 69 2PQ HAY HAY H 0 1 N N N 42.203 -6.218 36.793 4.505 -2.525 1.917 HAY 2PQ 70 2PQ HAYA HAYA H 0 0 N N N 41.602 -5.441 38.313 5.057 -4.164 1.486 HAYA 2PQ 71 2PQ HAZ HAZ H 0 1 N N N 41.402 -7.930 38.379 6.851 -3.072 2.734 HAZ 2PQ 72 2PQ HAZA HAZA H 0 0 N N N 39.792 -7.095 38.469 7.355 -3.173 1.027 HAZA 2PQ 73 2PQ HBA HBA H 0 1 N N N 41.037 -8.597 36.147 6.226 -0.762 2.509 HBA 2PQ 74 2PQ HBAA HBAA H 0 0 N N N 39.455 -8.878 36.987 7.816 -0.913 1.726 HBAA 2PQ 75 2PQ HBH HBH H 0 1 N N N 38.980 -3.947 34.698 4.202 -1.551 -2.224 HBH 2PQ 76 2PQ HAT HAT H 0 1 N N N 37.600 -5.014 32.958 4.733 0.749 -2.898 HAT 2PQ 77 2PQ HAS HAS H 0 1 N N N 37.445 -7.479 32.863 6.195 2.141 -1.487 HAS 2PQ 78 2PQ HBF HBF H 0 1 N N N 38.135 -12.142 33.527 5.688 3.505 1.374 HBF 2PQ 79 2PQ HBFA HBFA H 0 0 N N N 39.006 -11.555 34.984 6.183 4.439 -0.058 HBFA 2PQ 80 2PQ HBFB HBFB H 0 0 N N N 37.264 -11.983 35.089 5.390 2.858 -0.257 HBFB 2PQ 81 2PQ HBG HBG H 0 1 N N N 36.398 -9.684 35.783 9.354 3.024 1.340 HBG 2PQ 82 2PQ HBGA HBGA H 0 0 N N N 35.950 -8.807 34.281 8.408 4.519 1.144 HBGA 2PQ 83 2PQ HBGB HBGB H 0 0 N N N 35.591 -10.561 34.439 7.952 3.335 2.392 HBGB 2PQ 84 2PQ HOBC HOBC H 0 0 N N N 36.668 -9.381 31.129 8.708 3.997 -2.441 HOBC 2PQ 85 # 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 2PQ CAA CAB DOUB Y N 1 2PQ CAB CAC SING Y N 2 2PQ CAB HAB SING N N 3 2PQ CAC CAD DOUB Y N 4 2PQ CAC HAC SING N N 5 2PQ CAE CAD SING Y N 6 2PQ CAD HAD SING N N 7 2PQ CAF CAE DOUB Y N 8 2PQ CAE HAE SING N N 9 2PQ CAA CAF SING Y N 10 2PQ CAF HAF SING N N 11 2PQ CAJ CAA SING Y N 12 2PQ CAK CAJ DOUB Y N 13 2PQ CAI CAJ SING Y N 14 2PQ CAL CAK SING Y N 15 2PQ CAK HAK SING N N 16 2PQ CAG CAL DOUB Y N 17 2PQ CAL HAL SING N N 18 2PQ CAH CAI DOUB Y N 19 2PQ CAI HAI SING N N 20 2PQ CAG CAH SING Y N 21 2PQ CAH HAH SING N N 22 2PQ CBP CAG SING N N 23 2PQ CAP CBP SING N N 24 2PQ OBQ CBP DOUB N N 25 2PQ CAO CAP DOUB Y N 26 2PQ CAP CAQ SING Y N 27 2PQ CAN CAO SING Y N 28 2PQ CAO HAO SING N N 29 2PQ CBM CAN SING N N 30 2PQ CAN CAM DOUB Y N 31 2PQ CBN CBM SING N N 32 2PQ CBM HBM SING N N 33 2PQ CBM HBMA SING N N 34 2PQ CBO CBN SING N N 35 2PQ CBN HBN SING N N 36 2PQ CBN HBNA SING N N 37 2PQ CBO HBO SING N N 38 2PQ CBO HBOA SING N N 39 2PQ CBO HBOB SING N N 40 2PQ CAR CAQ DOUB Y N 41 2PQ CAQ HAQ SING N N 42 2PQ CAM CAR SING Y N 43 2PQ CAR HAR SING N N 44 2PQ OBL CAM SING N N 45 2PQ OBL CBK SING N N 46 2PQ CBJ CBK SING N N 47 2PQ CBK HBK SING N N 48 2PQ CBK HBKA SING N N 49 2PQ CBI CBJ SING N N 50 2PQ CBJ HBJ SING N N 51 2PQ CBJ HBJA SING N N 52 2PQ NAX CBI SING N N 53 2PQ CBI HBI SING N N 54 2PQ CBI HBIA SING N N 55 2PQ CAW NAX SING N N 56 2PQ NAX CAY SING N N 57 2PQ CAY CAZ SING N N 58 2PQ CAY HAY SING N N 59 2PQ CAY HAYA SING N N 60 2PQ CBA CAZ SING N N 61 2PQ CAZ HAZ SING N N 62 2PQ CAZ HAZA SING N N 63 2PQ CAV CBA SING N N 64 2PQ CBA HBA SING N N 65 2PQ CBA HBAA SING N N 66 2PQ CAU CAV DOUB Y N 67 2PQ CAV CAW SING Y N 68 2PQ CBH CAW DOUB Y N 69 2PQ CAT CBH SING Y N 70 2PQ CBH HBH SING N N 71 2PQ CAS CAT DOUB Y N 72 2PQ CAT HAT SING N N 73 2PQ CAS CAU SING Y N 74 2PQ CAS HAS SING N N 75 2PQ CAU OBE SING N N 76 2PQ CBD OBE SING N N 77 2PQ CBB CBD SING N N 78 2PQ CBD CBF SING N N 79 2PQ CBD CBG SING N N 80 2PQ CBF HBF SING N N 81 2PQ CBF HBFA SING N N 82 2PQ CBF HBFB SING N N 83 2PQ CBG HBG SING N N 84 2PQ CBG HBGA SING N N 85 2PQ CBG HBGB SING N N 86 2PQ OBR CBB DOUB N N 87 2PQ OBC CBB SING N N 88 2PQ OBC HOBC SING N N 89 # 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 2PQ SMILES ACDLabs 10.04 "O=C(O)C(Oc1cccc2c1CCCN2CCCOc5ccc(C(=O)c4ccc(c3ccccc3)cc4)cc5CCC)(C)C" 2PQ SMILES_CANONICAL CACTVS 3.341 "CCCc1cc(ccc1OCCCN2CCCc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc4)c5ccccc5" 2PQ SMILES CACTVS 3.341 "CCCc1cc(ccc1OCCCN2CCCc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc4)c5ccccc5" 2PQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCc1cc(ccc1OCCCN2CCCc3c2cccc3OC(C)(C)C(=O)O)C(=O)c4ccc(cc4)c5ccccc5" 2PQ SMILES "OpenEye OEToolkits" 1.5.0 "CCCc1cc(ccc1OCCCN2CCCc3c2cccc3OC(C)(C)C(=O)O)C(=O)c4ccc(cc4)c5ccccc5" 2PQ InChI InChI 1.03 "InChI=1S/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42)" 2PQ InChIKey InChI 1.03 JWJGBYOYIUOQEB-UHFFFAOYSA-N # 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 2PQ "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid" 2PQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methyl-2-[[1-[3-[4-(4-phenylphenyl)carbonyl-2-propyl-phenoxy]propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]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 2PQ "Create component" 2009-02-23 PDBJ 2PQ "Modify aromatic_flag" 2011-06-04 RCSB 2PQ "Modify descriptor" 2011-06-04 RCSB #