data_0MD # _chem_comp.id 0MD _chem_comp.name "{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H45 N O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-27 _chem_comp.pdbx_modified_date 2012-05-11 _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 639.732 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MD _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 4DRP _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 0MD CAA CAA C 0 1 N N N 6.308 4.302 15.462 6.718 -1.681 1.258 CAA 0MD 1 0MD CAQ CAQ C 0 1 N N N 5.353 4.149 14.262 5.564 -0.869 0.665 CAQ 0MD 2 0MD CBQ CBQ C 0 1 N N S 5.944 3.275 13.138 6.061 0.531 0.300 CBQ 0MD 3 0MD CAX CAX C 0 1 N N N 6.154 1.810 13.621 7.100 0.427 -0.819 CAX 0MD 4 0MD CAS CAS C 0 1 N N N 6.689 0.912 12.491 7.597 1.827 -1.184 CAS 0MD 5 0MD CAU CAU C 0 1 N N N 5.780 0.953 11.255 6.419 2.678 -1.661 CAU 0MD 6 0MD CBB CBB C 0 1 N N N 5.587 2.399 10.757 5.380 2.782 -0.543 CBB 0MD 7 0MD CBT CBT C 0 1 N N R 5.060 3.329 11.874 4.883 1.382 -0.177 CBT 0MD 8 0MD OAI OAI O 0 1 N N N 3.733 2.882 12.196 4.288 0.773 -1.324 OAI 0MD 9 0MD CBJ CBJ C 0 1 N N N 5.032 4.806 11.371 3.859 1.484 0.925 CBJ 0MD 10 0MD OAG OAG O 0 1 N N N 6.072 5.417 11.101 4.212 1.475 2.080 OAG 0MD 11 0MD CBI CBI C 0 1 N N N 3.682 5.545 11.321 2.411 1.596 0.589 CBI 0MD 12 0MD OAF OAF O 0 1 N N N 3.322 6.183 12.317 1.759 0.595 0.375 OAF 0MD 13 0MD N N N 0 1 N N N 2.906 5.495 10.222 1.826 2.808 0.522 N 0MD 14 0MD CBA CBA C 0 1 N N N 3.391 4.710 9.039 2.569 4.019 0.896 CBA 0MD 15 0MD CAT CAT C 0 1 N N N 3.258 5.574 7.790 2.494 5.021 -0.260 CAT 0MD 16 0MD CAR CAR C 0 1 N N N 1.819 6.109 7.672 1.027 5.270 -0.620 CAR 0MD 17 0MD CB CB C 0 1 N N N 1.428 6.969 8.886 0.383 3.958 -1.074 CB 0MD 18 0MD CA CA C 0 1 N N S 1.569 6.160 10.188 0.436 2.945 0.068 CA 0MD 19 0MD C C C 0 1 N N N 0.437 5.109 10.263 -0.072 1.611 -0.417 C 0MD 20 0MD O O O 0 1 N N N -0.751 5.437 10.104 0.470 1.058 -1.343 O 0MD 21 0MD OBF OBF O 0 1 N N N 0.787 3.810 10.532 -1.128 1.038 0.182 OBF 0MD 22 0MD CBP CBP C 0 1 N N R -0.263 2.790 10.576 -1.563 -0.246 -0.337 CBP 0MD 23 0MD CAZ CAZ C 0 1 N N N -0.483 2.507 12.041 -3.071 -0.398 -0.127 CAZ 0MD 24 0MD CAV CAV C 0 1 N N N -1.788 1.749 12.251 -3.810 0.649 -0.964 CAV 0MD 25 0MD CBK CBK C 0 1 Y N N -3.064 2.627 12.200 -5.296 0.500 -0.756 CBK 0MD 26 0MD CAO CAO C 0 1 Y N N -3.383 3.522 13.234 -5.924 1.201 0.256 CAO 0MD 27 0MD CAM CAM C 0 1 Y N N -3.925 2.491 11.114 -6.027 -0.334 -1.582 CAM 0MD 28 0MD CAN CAN C 0 1 Y N N -5.107 3.253 11.049 -7.390 -0.473 -1.396 CAN 0MD 29 0MD CBN CBN C 0 1 Y N N -5.405 4.160 12.093 -8.026 0.223 -0.380 CBN 0MD 30 0MD OBC OBC O 0 1 N N N -6.535 4.926 12.065 -9.366 0.087 -0.196 OBC 0MD 31 0MD CAB CAB C 0 1 N N N -7.643 4.432 11.250 -10.057 -0.791 -1.087 CAB 0MD 32 0MD CBO CBO C 0 1 Y N N -4.546 4.305 13.195 -7.290 1.066 0.447 CBO 0MD 33 0MD OBD OBD O 0 1 N N N -4.910 5.216 14.182 -7.909 1.751 1.446 OBD 0MD 34 0MD CAC CAC C 0 1 N N N -4.187 5.212 15.440 -7.091 2.597 2.256 CAC 0MD 35 0MD CBM CBM C 0 1 Y N N 0.279 1.581 9.795 -0.841 -1.352 0.389 CBM 0MD 36 0MD CAP CAP C 0 1 Y N N 1.460 0.972 10.217 -0.395 -2.459 -0.307 CAP 0MD 37 0MD CAL CAL C 0 1 Y N N -0.406 1.090 8.681 -0.621 -1.255 1.750 CAL 0MD 38 0MD CAJ CAJ C 0 1 Y N N 0.119 0.005 7.979 0.046 -2.266 2.419 CAJ 0MD 39 0MD CAK CAK C 0 1 Y N N 1.308 -0.592 8.400 0.494 -3.374 1.727 CAK 0MD 40 0MD CBL CBL C 0 1 Y N N 1.984 -0.116 9.526 0.269 -3.476 0.362 CBL 0MD 41 0MD OBE OBE O 0 1 N N N 3.144 -0.658 10.001 0.708 -4.566 -0.321 OBE 0MD 42 0MD CAW CAW C 0 1 N N N 3.699 -1.745 9.213 1.395 -5.569 0.431 CAW 0MD 43 0MD CBG CBG C 0 1 N N N 3.062 -3.117 9.409 1.804 -6.693 -0.487 CBG 0MD 44 0MD OAH OAH O 0 1 N N N 3.459 -4.027 8.654 1.535 -6.640 -1.663 OAH 0MD 45 0MD OAD OAD O 0 1 N N N 2.165 -3.261 10.278 2.467 -7.752 0.003 OAD 0MD 46 0MD H1 H1 H 0 1 N N N 5.835 4.933 16.229 6.363 -2.679 1.519 H1 0MD 47 0MD H2 H2 H 0 1 N N N 6.526 3.311 15.886 7.521 -1.761 0.526 H2 0MD 48 0MD H3 H3 H 0 1 N N N 7.245 4.772 15.127 7.090 -1.183 2.153 H3 0MD 49 0MD H4 H4 H 0 1 N N N 5.137 5.148 13.854 5.192 -1.368 -0.229 H4 0MD 50 0MD H5 H5 H 0 1 N N N 4.419 3.687 14.613 4.761 -0.790 1.398 H5 0MD 51 0MD H6 H6 H 0 1 N N N 6.931 3.685 12.876 6.515 0.995 1.175 H6 0MD 52 0MD H7 H7 H 0 1 N N N 5.192 1.408 13.971 7.940 -0.180 -0.479 H7 0MD 53 0MD H8 H8 H 0 1 N N N 6.876 1.808 14.451 6.647 -0.038 -1.694 H8 0MD 54 0MD H9 H9 H 0 1 N N N 6.748 -0.124 12.856 8.051 2.292 -0.309 H9 0MD 55 0MD H10 H10 H 0 1 N N N 7.694 1.258 12.206 8.338 1.753 -1.981 H10 0MD 56 0MD H11 H11 H 0 1 N N N 4.799 0.529 11.516 6.773 3.676 -1.921 H11 0MD 57 0MD H12 H12 H 0 1 N N N 6.237 0.355 10.453 5.965 2.214 -2.536 H12 0MD 58 0MD H13 H13 H 0 1 N N N 6.554 2.784 10.400 5.833 3.247 0.333 H13 0MD 59 0MD H14 H14 H 0 1 N N N 4.865 2.396 9.927 4.540 3.388 -0.882 H14 0MD 60 0MD H15 H15 H 0 1 N N N 3.371 3.430 12.882 3.491 1.220 -1.639 H15 0MD 61 0MD H16 H16 H 0 1 N N N 2.784 3.799 8.925 2.126 4.458 1.790 H16 0MD 62 0MD H17 H17 H 0 1 N N N 4.445 4.432 9.186 3.610 3.763 1.094 H17 0MD 63 0MD H18 H18 H 0 1 N N N 3.496 4.970 6.902 2.959 5.960 0.041 H18 0MD 64 0MD H19 H19 H 0 1 N N N 3.957 6.421 7.856 3.018 4.617 -1.126 H19 0MD 65 0MD H20 H20 H 0 1 N N N 1.740 6.721 6.762 0.499 5.651 0.254 H20 0MD 66 0MD H21 H21 H 0 1 N N N 1.127 5.257 7.602 0.970 6.001 -1.426 H21 0MD 67 0MD H22 H22 H 0 1 N N N 2.087 7.849 8.933 -0.655 4.141 -1.352 H22 0MD 68 0MD H23 H23 H 0 1 N N N 0.384 7.298 8.775 0.926 3.564 -1.933 H23 0MD 69 0MD H24 H24 H 0 1 N N N 1.476 6.844 11.045 -0.181 3.295 0.896 H24 0MD 70 0MD H25 H25 H 0 1 N N N -1.190 3.155 10.111 -1.338 -0.303 -1.402 H25 0MD 71 0MD H26 H26 H 0 1 N N N 0.352 1.901 12.421 -3.383 -1.396 -0.435 H26 0MD 72 0MD H27 H27 H 0 1 N N N -0.525 3.459 12.591 -3.307 -0.252 0.928 H27 0MD 73 0MD H28 H28 H 0 1 N N N -1.869 0.982 11.467 -3.499 1.647 -0.655 H28 0MD 74 0MD H29 H29 H 0 1 N N N -1.746 1.262 13.237 -3.574 0.503 -2.018 H29 0MD 75 0MD H30 H30 H 0 1 N N N -2.717 3.610 14.080 -5.351 1.854 0.897 H30 0MD 76 0MD H31 H31 H 0 1 N N N -3.685 1.799 10.320 -5.533 -0.877 -2.374 H31 0MD 77 0MD H32 H32 H 0 1 N N N -5.779 3.146 10.211 -7.959 -1.125 -2.043 H32 0MD 78 0MD H33 H33 H 0 1 N N N -8.487 5.135 11.312 -11.117 -0.808 -0.831 H33 0MD 79 0MD H34 H34 H 0 1 N N N -7.317 4.343 10.203 -9.937 -0.438 -2.111 H34 0MD 80 0MD H35 H35 H 0 1 N N N -7.960 3.446 11.621 -9.646 -1.797 -0.998 H35 0MD 81 0MD H36 H36 H 0 1 N N N -4.599 5.988 16.103 -7.708 3.083 3.012 H36 0MD 82 0MD H37 H37 H 0 1 N N N -4.291 4.227 15.919 -6.322 2.000 2.744 H37 0MD 83 0MD H38 H38 H 0 1 N N N -3.123 5.418 15.252 -6.620 3.355 1.630 H38 0MD 84 0MD H39 H39 H 0 1 N N N 1.973 1.349 11.089 -0.564 -2.532 -1.371 H39 0MD 85 0MD H40 H40 H 0 1 N N N -1.333 1.546 8.366 -0.970 -0.389 2.293 H40 0MD 86 0MD H41 H41 H 0 1 N N N -0.396 -0.374 7.108 0.221 -2.186 3.481 H41 0MD 87 0MD H42 H42 H 0 1 N N N 1.709 -1.430 7.850 1.015 -4.163 2.250 H42 0MD 88 0MD H43 H43 H 0 1 N N N 4.766 -1.832 9.467 2.282 -5.135 0.891 H43 0MD 89 0MD H44 H44 H 0 1 N N N 3.595 -1.476 8.151 0.735 -5.956 1.207 H44 0MD 90 0MD H45 H45 H 0 1 N N N 1.849 -4.157 10.262 2.708 -8.447 -0.624 H45 0MD 91 # 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 0MD CAR CAT SING N N 1 0MD CAR CB SING N N 2 0MD CAT CBA SING N N 3 0MD CAJ CAK DOUB Y N 4 0MD CAJ CAL SING Y N 5 0MD CAK CBL SING Y N 6 0MD OAH CBG DOUB N N 7 0MD CAL CBM DOUB Y N 8 0MD CB CA SING N N 9 0MD CBA N SING N N 10 0MD CAW CBG SING N N 11 0MD CAW OBE SING N N 12 0MD CBG OAD SING N N 13 0MD CBL OBE SING N N 14 0MD CBL CAP DOUB Y N 15 0MD CBM CAP SING Y N 16 0MD CBM CBP SING N N 17 0MD O C DOUB N N 18 0MD CA N SING N N 19 0MD CA C SING N N 20 0MD N CBI SING N N 21 0MD C OBF SING N N 22 0MD OBF CBP SING N N 23 0MD CBP CAZ SING N N 24 0MD CBB CAU SING N N 25 0MD CBB CBT SING N N 26 0MD CAN CAM DOUB Y N 27 0MD CAN CBN SING Y N 28 0MD OAG CBJ DOUB N N 29 0MD CAM CBK SING Y N 30 0MD CAB OBC SING N N 31 0MD CAU CAS SING N N 32 0MD CBI CBJ SING N N 33 0MD CBI OAF DOUB N N 34 0MD CBJ CBT SING N N 35 0MD CBT OAI SING N N 36 0MD CBT CBQ SING N N 37 0MD CAZ CAV SING N N 38 0MD OBC CBN SING N N 39 0MD CBN CBO DOUB Y N 40 0MD CBK CAV SING N N 41 0MD CBK CAO DOUB Y N 42 0MD CAS CAX SING N N 43 0MD CBQ CAX SING N N 44 0MD CBQ CAQ SING N N 45 0MD CBO CAO SING Y N 46 0MD CBO OBD SING N N 47 0MD OBD CAC SING N N 48 0MD CAQ CAA SING N N 49 0MD CAA H1 SING N N 50 0MD CAA H2 SING N N 51 0MD CAA H3 SING N N 52 0MD CAQ H4 SING N N 53 0MD CAQ H5 SING N N 54 0MD CBQ H6 SING N N 55 0MD CAX H7 SING N N 56 0MD CAX H8 SING N N 57 0MD CAS H9 SING N N 58 0MD CAS H10 SING N N 59 0MD CAU H11 SING N N 60 0MD CAU H12 SING N N 61 0MD CBB H13 SING N N 62 0MD CBB H14 SING N N 63 0MD OAI H15 SING N N 64 0MD CBA H16 SING N N 65 0MD CBA H17 SING N N 66 0MD CAT H18 SING N N 67 0MD CAT H19 SING N N 68 0MD CAR H20 SING N N 69 0MD CAR H21 SING N N 70 0MD CB H22 SING N N 71 0MD CB H23 SING N N 72 0MD CA H24 SING N N 73 0MD CBP H25 SING N N 74 0MD CAZ H26 SING N N 75 0MD CAZ H27 SING N N 76 0MD CAV H28 SING N N 77 0MD CAV H29 SING N N 78 0MD CAO H30 SING N N 79 0MD CAM H31 SING N N 80 0MD CAN H32 SING N N 81 0MD CAB H33 SING N N 82 0MD CAB H34 SING N N 83 0MD CAB H35 SING N N 84 0MD CAC H36 SING N N 85 0MD CAC H37 SING N N 86 0MD CAC H38 SING N N 87 0MD CAP H39 SING N N 88 0MD CAL H40 SING N N 89 0MD CAJ H41 SING N N 90 0MD CAK H42 SING N N 91 0MD CAW H43 SING N N 92 0MD CAW H44 SING N N 93 0MD OAD H45 SING N N 94 # 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 0MD SMILES ACDLabs 12.01 "O=C(C(=O)C1(O)CCCCC1CC)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4" 0MD InChI InChI 1.03 ;InChI=1S/C35H45NO10/c1-4-25-11-5-7-18-35(25,42)32(39)33(40)36-19-8-6-13-27(36)34(41)46-28(24-10-9-12-26(21-24)45-22-31(37)38)16-14-23-15-17-29(43-2)30(20-23)44-3/h9-10,12,15,17,20-21,25,27-28,42H,4-8,11,13-14,16,18-19,22H2,1-3H3,(H,37,38)/t25-,27-,28+,35+/m0/s1 ; 0MD InChIKey InChI 1.03 JLRDMSUQFUWACS-RORDBKJESA-N 0MD SMILES_CANONICAL CACTVS 3.370 "CC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4" 0MD SMILES CACTVS 3.370 "CC[CH]1CCCC[C]1(O)C(=O)C(=O)N2CCCC[CH]2C(=O)O[CH](CCc3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4" 0MD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H]1CCCC[C@@]1(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O)O" 0MD SMILES "OpenEye OEToolkits" 1.7.6 "CCC1CCCCC1(C(=O)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)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 0MD "SYSTEMATIC NAME" ACDLabs 12.01 "{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid" 0MD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-oxidanyl-cyclohexyl]-2-oxidanylidene-ethanoyl]piperidin-2-yl]carbonyloxy-propyl]phenoxy]ethanoic 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 0MD "Create component" 2012-02-28 RCSB 0MD "Modify formula" 2012-03-27 RCSB #