data_M7R # _chem_comp.id M7R _chem_comp.name "(2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H43 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-07 _chem_comp.pdbx_modified_date 2011-07-22 _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 565.742 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7R _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 3AN4 _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 M7R C1 C1 C 0 1 N N N 18.049 66.523 18.575 3.990 -1.390 0.857 C1 M7R 1 M7R O1 O1 O 0 1 N N N 17.937 65.334 18.841 4.018 -2.426 1.479 O1 M7R 2 M7R C2 C2 C 0 1 N N R 18.320 67.050 17.268 5.241 -0.874 0.196 C2 M7R 3 M7R O2 O2 O 0 1 N N N 17.908 67.441 19.567 2.842 -0.703 0.751 O2 M7R 4 M7R C3 C3 C 0 1 N N N 18.425 68.605 17.170 6.396 -1.841 0.464 C3 M7R 5 M7R O3 O3 O 0 1 N N N 17.742 66.797 10.620 1.547 4.175 -0.619 O3 M7R 6 M7R C4 C4 C 0 1 Y N N 19.564 69.263 17.953 6.109 -3.162 -0.202 C4 M7R 7 M7R C5 C5 C 0 1 N N N 17.147 66.518 16.430 5.587 0.504 0.765 C5 M7R 8 M7R C6 C6 C 0 1 Y N N 17.346 66.582 14.940 4.506 1.486 0.394 C6 M7R 9 M7R C7 C7 C 0 1 Y N N 16.245 67.053 14.110 3.422 1.668 1.233 C7 M7R 10 M7R C8 C8 C 0 1 Y N N 16.382 67.125 12.664 2.430 2.568 0.896 C8 M7R 11 M7R C9 C9 C 0 1 Y N N 17.632 66.724 12.027 2.522 3.290 -0.285 C9 M7R 12 M7R C10 C10 C 0 1 Y N N 18.739 66.251 12.873 3.611 3.106 -1.125 C10 M7R 13 M7R C11 C11 C 0 1 Y N N 18.601 66.178 14.314 4.603 2.209 -0.781 C11 M7R 14 M7R C12 C12 C 0 1 N N N 19.042 67.175 10.161 1.707 4.883 -1.850 C12 M7R 15 M7R C13 C13 C 0 1 N N N 18.926 67.732 8.773 0.521 5.827 -2.055 C13 M7R 16 M7R C14 C14 C 0 1 N N N 19.809 68.940 8.660 0.692 6.585 -3.372 C14 M7R 17 M7R C15 C15 C 0 1 N N N 15.252 67.598 11.869 1.248 2.765 1.810 C15 M7R 18 M7R C17 C17 C 0 1 Y N N 14.299 71.431 8.970 -3.444 1.292 2.125 C17 M7R 19 M7R C19 C19 C 0 1 Y N N 14.803 72.600 8.294 -4.518 0.575 1.639 C19 M7R 20 M7R C22 C22 C 0 1 Y N N 16.648 70.736 9.522 -2.103 0.515 0.275 C22 M7R 21 M7R C23 C23 C 0 1 N N N 16.789 74.111 7.491 -5.566 -0.949 -0.046 C23 M7R 22 M7R C24 C24 C 0 1 N N N 17.739 73.675 6.322 -5.163 -1.678 -1.329 C24 M7R 23 M7R C25 C25 C 0 1 N N N 17.594 75.007 8.495 -6.721 0.009 -0.344 C25 M7R 24 M7R C26 C26 C 0 1 N N N 15.621 74.990 6.882 -6.009 -1.971 1.003 C26 M7R 25 M7R C27 C27 C 0 1 N N N 18.305 74.930 5.590 -6.358 -2.470 -1.862 C27 M7R 26 M7R C28 C28 C 0 1 N N N 18.161 76.269 7.766 -7.916 -0.784 -0.877 C28 M7R 27 M7R C29 C29 C 0 1 N N N 16.192 76.242 6.150 -7.204 -2.763 0.470 C29 M7R 28 M7R C30 C30 C 0 1 N N N 19.106 75.807 6.605 -7.513 -1.512 -2.161 C30 M7R 29 M7R C31 C31 C 0 1 N N N 17.129 75.773 4.997 -6.801 -3.492 -0.813 C31 M7R 30 M7R C32 C32 C 0 1 N N N 16.990 77.105 7.172 -8.359 -1.806 0.171 C32 M7R 31 M7R C51 C51 C 0 1 Y N N 19.296 70.124 19.048 6.528 -3.387 -1.500 C51 M7R 32 M7R C52 C52 C 0 1 Y N N 20.346 70.743 19.793 6.265 -4.599 -2.111 C52 M7R 33 M7R C53 C53 C 0 1 Y N N 21.706 70.504 19.445 5.584 -5.586 -1.423 C53 M7R 34 M7R C54 C54 C 0 1 Y N N 22.020 69.629 18.334 5.167 -5.362 -0.125 C54 M7R 35 M7R C55 C55 C 0 1 Y N N 20.946 69.010 17.589 5.433 -4.151 0.488 C55 M7R 36 M7R C87 C87 C 0 1 Y N N 15.216 70.486 9.591 -2.226 1.267 1.444 C87 M7R 37 M7R C97 C97 C 0 1 N N N 14.714 69.358 10.229 -1.071 2.033 1.959 C97 M7R 38 M7R C98 C98 C 0 1 Y N N 16.240 72.865 8.216 -4.389 -0.168 0.479 C98 M7R 39 M7R C99 C99 C 0 1 Y N N 17.161 71.910 8.846 -3.184 -0.197 -0.201 C99 M7R 40 M7R N99 N99 N 0 1 N N N 15.608 68.789 11.125 0.104 2.006 1.299 N99 M7R 41 M7R O99 O99 O 0 1 N N N 13.574 68.917 9.992 -1.181 2.687 2.978 O99 M7R 42 M7R H2 H2 H 0 1 N N N 19.316 66.732 16.927 5.077 -0.792 -0.879 H2 M7R 43 M7R HO2 HO2 H 0 1 N N N 17.729 66.997 20.387 2.064 -1.076 1.189 HO2 M7R 44 M7R H3 H3 H 0 1 N N N 18.573 68.855 16.109 7.320 -1.424 0.062 H3 M7R 45 M7R H3A H3A H 0 1 N N N 17.482 69.020 17.557 6.503 -1.991 1.538 H3A M7R 46 M7R H5 H5 H 0 1 N N N 16.996 65.463 16.701 5.664 0.440 1.850 H5 M7R 47 M7R H5A H5A H 0 1 N N N 16.262 67.123 16.674 6.539 0.839 0.352 H5A M7R 48 M7R H7 H7 H 0 1 N N N 15.317 67.352 14.574 3.351 1.105 2.152 H7 M7R 49 M7R H10 H10 H 0 1 N N N 19.670 65.953 12.413 3.685 3.666 -2.045 H10 M7R 50 M7R H11 H11 H 0 1 N N N 19.422 65.827 14.921 5.453 2.068 -1.432 H11 M7R 51 M7R H12 H12 H 0 1 N N N 19.463 67.938 10.832 2.631 5.462 -1.819 H12 M7R 52 M7R H12A H12A H 0 0 N N N 19.701 66.295 10.152 1.753 4.173 -2.675 H12A M7R 53 M7R H13 H13 H 0 1 N N N 19.241 66.973 8.042 -0.403 5.248 -2.086 H13 M7R 54 M7R H13A H13A H 0 0 N N N 17.882 68.016 8.574 0.475 6.538 -1.230 H13A M7R 55 M7R H14 H14 H 0 1 N N N 19.732 69.357 7.645 -0.153 7.257 -3.518 H14 M7R 56 M7R H14A H14A H 0 0 N N N 19.491 69.696 9.393 1.616 7.164 -3.341 H14A M7R 57 M7R H14B H14B H 0 0 N N N 20.852 68.652 8.860 0.738 5.874 -4.197 H14B M7R 58 M7R H15 H15 H 0 1 N N N 14.956 66.809 11.162 1.500 2.414 2.810 H15 M7R 59 M7R H15A H15A H 0 0 N N N 14.414 67.833 12.542 0.993 3.824 1.850 H15A M7R 60 M7R H17 H17 H 0 1 N N N 13.234 71.255 9.016 -3.547 1.875 3.029 H17 M7R 61 M7R H19 H19 H 0 1 N N N 14.109 73.291 7.838 -5.461 0.594 2.165 H19 M7R 62 M7R H22 H22 H 0 1 N N N 17.335 70.039 9.979 -1.163 0.492 -0.257 H22 M7R 63 M7R H24 H24 H 0 1 N N N 18.574 73.089 6.734 -4.847 -0.949 -2.077 H24 M7R 64 M7R H24A H24A H 0 0 N N N 17.173 73.062 5.605 -4.340 -2.360 -1.117 H24A M7R 65 M7R H25 H25 H 0 1 N N N 16.926 75.329 9.307 -7.008 0.528 0.570 H25 M7R 66 M7R H25A H25A H 0 0 N N N 18.429 74.424 8.909 -6.406 0.737 -1.092 H25A M7R 67 M7R H26 H26 H 0 1 N N N 15.053 74.382 6.162 -5.186 -2.653 1.216 H26 M7R 68 M7R H26A H26A H 0 0 N N N 14.960 75.322 7.696 -6.296 -1.452 1.918 H26A M7R 69 M7R H27 H27 H 0 1 N N N 18.968 74.605 4.775 -6.071 -2.989 -2.777 H27 M7R 70 M7R H28 H28 H 0 1 N N N 18.721 76.887 8.484 -8.739 -0.101 -1.090 H28 M7R 71 M7R H29 H29 H 0 1 N N N 15.374 76.844 5.728 -7.520 -3.491 1.217 H29 M7R 72 M7R H30 H30 H 0 1 N N N 19.935 75.217 7.022 -7.198 -0.784 -2.908 H30 M7R 73 M7R H30A H30A H 0 0 N N N 19.507 76.691 6.087 -8.365 -2.077 -2.541 H30A M7R 74 M7R H31 H31 H 0 1 N N N 17.535 76.652 4.474 -7.653 -4.057 -1.193 H31 M7R 75 M7R H31A H31A H 0 0 N N N 16.557 75.156 4.288 -5.978 -4.174 -0.601 H31A M7R 76 M7R H32 H32 H 0 1 N N N 16.319 77.422 7.984 -8.646 -1.286 1.086 H32 M7R 77 M7R H32A H32A H 0 0 N N N 17.396 77.991 6.663 -9.211 -2.371 -0.208 H32A M7R 78 M7R H51 H51 H 0 1 N N N 18.270 70.317 19.326 7.060 -2.616 -2.037 H51 M7R 79 M7R H52 H52 H 0 1 N N N 20.108 71.393 20.622 6.591 -4.774 -3.125 H52 M7R 80 M7R H53 H53 H 0 1 N N N 22.500 70.973 20.007 5.378 -6.533 -1.901 H53 M7R 81 M7R H54 H54 H 0 1 N N N 23.049 69.440 18.064 4.635 -6.133 0.412 H54 M7R 82 M7R H55 H55 H 0 1 N N N 21.173 68.357 16.759 5.111 -3.977 1.503 H55 M7R 83 M7R H99 H99 H 0 1 N N N 18.226 72.084 8.805 -3.091 -0.779 -1.106 H99 M7R 84 M7R HN99 HN99 H 0 0 N N N 16.507 69.205 11.258 0.192 1.484 0.486 HN99 M7R 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 M7R C1 O1 DOUB N N 1 M7R C1 C2 SING N N 2 M7R C1 O2 SING N N 3 M7R C2 C3 SING N N 4 M7R C2 C5 SING N N 5 M7R C3 C4 SING N N 6 M7R O3 C9 SING N N 7 M7R O3 C12 SING N N 8 M7R C4 C51 DOUB Y N 9 M7R C4 C55 SING Y N 10 M7R C5 C6 SING N N 11 M7R C6 C7 DOUB Y N 12 M7R C6 C11 SING Y N 13 M7R C7 C8 SING Y N 14 M7R C8 C9 DOUB Y N 15 M7R C8 C15 SING N N 16 M7R C9 C10 SING Y N 17 M7R C10 C11 DOUB Y N 18 M7R C12 C13 SING N N 19 M7R C13 C14 SING N N 20 M7R C15 N99 SING N N 21 M7R C17 C19 DOUB Y N 22 M7R C17 C87 SING Y N 23 M7R C19 C98 SING Y N 24 M7R C22 C87 DOUB Y N 25 M7R C22 C99 SING Y N 26 M7R C23 C24 SING N N 27 M7R C23 C25 SING N N 28 M7R C23 C26 SING N N 29 M7R C23 C98 SING N N 30 M7R C24 C27 SING N N 31 M7R C25 C28 SING N N 32 M7R C26 C29 SING N N 33 M7R C27 C30 SING N N 34 M7R C27 C31 SING N N 35 M7R C28 C30 SING N N 36 M7R C28 C32 SING N N 37 M7R C29 C31 SING N N 38 M7R C29 C32 SING N N 39 M7R C51 C52 SING Y N 40 M7R C52 C53 DOUB Y N 41 M7R C53 C54 SING Y N 42 M7R C54 C55 DOUB Y N 43 M7R C87 C97 SING N N 44 M7R C97 N99 SING N N 45 M7R C97 O99 DOUB N N 46 M7R C98 C99 DOUB Y N 47 M7R C2 H2 SING N N 48 M7R O2 HO2 SING N N 49 M7R C3 H3 SING N N 50 M7R C3 H3A SING N N 51 M7R C5 H5 SING N N 52 M7R C5 H5A SING N N 53 M7R C7 H7 SING N N 54 M7R C10 H10 SING N N 55 M7R C11 H11 SING N N 56 M7R C12 H12 SING N N 57 M7R C12 H12A SING N N 58 M7R C13 H13 SING N N 59 M7R C13 H13A SING N N 60 M7R C14 H14 SING N N 61 M7R C14 H14A SING N N 62 M7R C14 H14B SING N N 63 M7R C15 H15 SING N N 64 M7R C15 H15A SING N N 65 M7R C17 H17 SING N N 66 M7R C19 H19 SING N N 67 M7R C22 H22 SING N N 68 M7R C24 H24 SING N N 69 M7R C24 H24A SING N N 70 M7R C25 H25 SING N N 71 M7R C25 H25A SING N N 72 M7R C26 H26 SING N N 73 M7R C26 H26A SING N N 74 M7R C27 H27 SING N N 75 M7R C28 H28 SING N N 76 M7R C29 H29 SING N N 77 M7R C30 H30 SING N N 78 M7R C30 H30A SING N N 79 M7R C31 H31 SING N N 80 M7R C31 H31A SING N N 81 M7R C32 H32 SING N N 82 M7R C32 H32A SING N N 83 M7R C51 H51 SING N N 84 M7R C52 H52 SING N N 85 M7R C53 H53 SING N N 86 M7R C54 H54 SING N N 87 M7R C55 H55 SING N N 88 M7R C99 H99 SING N N 89 M7R N99 HN99 SING N N 90 # 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 M7R SMILES ACDLabs 12.01 "O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6" M7R SMILES_CANONICAL CACTVS 3.370 "CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5" M7R SMILES CACTVS 3.370 "CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5" M7R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@@H](Cc6ccccc6)C(=O)O" M7R SMILES "OpenEye OEToolkits" 1.7.0 "CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(Cc6ccccc6)C(=O)O" M7R InChI InChI 1.03 "InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m1/s1" M7R InChIKey InChI 1.03 XYMQLACGAYNBRX-FJRQOFADSA-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 M7R "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid" M7R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-[[3-[[[4-(1-adamantyl)phenyl]carbonylamino]methyl]-4-propoxy-phenyl]methyl]-3-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 M7R "Create component" 2010-09-07 PDBJ M7R "Modify aromatic_flag" 2011-06-04 RCSB M7R "Modify descriptor" 2011-06-04 RCSB #