data_M7S # _chem_comp.id M7S _chem_comp.name "(2S)-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 M7S _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 3AN3 _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 M7S C1 C1 C 0 1 N N N 18.115 66.511 18.218 -4.757 0.481 -2.713 C1 M7S 1 M7S O1 O1 O 0 1 N N N 18.716 65.469 18.477 -5.711 0.358 -3.444 O1 M7S 2 M7S C2 C2 C 0 1 N N S 18.107 67.186 16.979 -4.909 1.175 -1.384 C2 M7S 3 M7S O2 O2 O 0 1 N N N 17.397 67.151 19.159 -3.562 -0.007 -3.082 O2 M7S 4 M7S C3 C3 C 0 1 N N N 19.516 67.838 16.684 -5.898 2.334 -1.525 C3 M7S 5 M7S O3 O3 O 0 1 N N N 17.662 67.239 10.154 -1.586 -3.843 0.508 O3 M7S 6 M7S C4 C4 C 0 1 Y N N 20.041 68.895 17.700 -5.947 3.112 -0.235 C4 M7S 7 M7S C5 C5 C 0 1 N N N 17.651 66.111 15.931 -5.433 0.181 -0.346 C5 M7S 8 M7S C6 C6 C 0 1 Y N N 17.564 66.442 14.452 -4.404 -0.896 -0.118 C6 M7S 9 M7S C7 C7 C 0 1 Y N N 16.333 66.942 13.767 -3.442 -0.734 0.862 C7 M7S 10 M7S C8 C8 C 0 1 Y N N 16.380 67.215 12.281 -2.497 -1.720 1.074 C8 M7S 11 M7S C9 C9 C 0 1 Y N N 17.615 66.986 11.542 -2.514 -2.872 0.302 C9 M7S 12 M7S C10 C10 C 0 1 Y N N 18.781 66.499 12.266 -3.481 -3.032 -0.681 C10 M7S 13 M7S C11 C11 C 0 1 Y N N 18.766 66.231 13.671 -4.427 -2.047 -0.884 C11 M7S 14 M7S C12 C12 C 0 1 N N N 18.886 67.880 9.758 -1.664 -5.003 -0.324 C12 M7S 15 M7S C13 C13 C 0 1 N N N 18.908 68.141 8.297 -0.546 -5.977 0.052 C13 M7S 16 M7S C14 C14 C 0 1 N N N 19.391 69.548 8.107 -0.629 -7.218 -0.838 C14 M7S 17 M7S C15 C15 C 0 1 N N N 15.203 67.710 11.547 -1.448 -1.543 2.141 C15 M7S 18 M7S C17 C17 C 0 1 Y N N 14.101 71.793 8.901 3.284 -0.208 2.462 C17 M7S 19 M7S C19 C19 C 0 1 Y N N 14.581 73.080 8.379 4.463 0.203 1.876 C19 M7S 20 M7S C22 C22 C 0 1 Y N N 16.495 71.134 9.414 2.234 -0.255 0.289 C22 M7S 21 M7S C23 C23 C 0 1 N N N 16.575 74.791 7.805 5.822 0.836 -0.128 C23 M7S 22 M7S C24 C24 C 0 1 N N N 17.565 74.543 6.581 5.632 0.960 -1.641 C24 M7S 23 M7S C25 C25 C 0 1 N N N 17.374 75.590 8.931 6.919 -0.190 0.165 C25 M7S 24 M7S C26 C26 C 0 1 N N N 15.382 75.739 7.289 6.227 2.194 0.449 C26 M7S 25 M7S C27 C27 C 0 1 N N N 18.117 75.921 6.014 6.943 1.417 -2.284 C27 M7S 26 M7S C28 C28 C 0 1 N N N 17.924 76.969 8.377 8.230 0.267 -0.478 C28 M7S 27 M7S C29 C29 C 0 1 N N N 15.939 77.110 6.738 7.538 2.651 -0.195 C29 M7S 28 M7S C30 C30 C 0 1 N N N 18.892 76.690 7.157 8.039 0.391 -1.991 C30 M7S 29 M7S C31 C31 C 0 1 N N N 16.915 76.814 5.526 7.347 2.775 -1.708 C31 M7S 30 M7S C32 C32 C 0 1 N N N 16.723 77.856 7.895 8.635 1.625 0.098 C32 M7S 31 M7S C51 C51 C 0 1 Y N N 21.438 69.132 17.881 -5.012 4.100 0.012 C51 M7S 32 M7S C52 C52 C 0 1 Y N N 21.926 70.098 18.828 -5.057 4.814 1.195 C52 M7S 33 M7S C53 C53 C 0 1 Y N N 21.018 70.862 19.633 -6.036 4.540 2.131 C53 M7S 34 M7S C54 C54 C 0 1 Y N N 19.590 70.659 19.485 -6.972 3.553 1.883 C54 M7S 35 M7S C55 C55 C 0 1 Y N N 19.108 69.682 18.524 -6.930 2.842 0.698 C55 M7S 36 M7S C87 C87 C 0 1 Y N N 15.064 70.806 9.425 2.159 -0.440 1.671 C87 M7S 37 M7S C97 C97 C 0 1 N N N 14.611 69.564 9.923 0.892 -0.882 2.292 C97 M7S 38 M7S C98 C98 C 0 1 Y N N 16.034 73.417 8.364 4.531 0.386 0.506 C98 M7S 39 M7S C99 C99 C 0 1 Y N N 16.980 72.408 8.896 3.419 0.157 -0.285 C99 M7S 40 M7S N99 N99 N 0 1 N N N 15.473 69.003 10.891 -0.193 -1.105 1.525 N99 M7S 41 M7S O99 O99 O 0 1 N N N 13.544 69.034 9.523 0.829 -1.043 3.496 O99 M7S 42 M7S H2 H2 H 0 1 N N N 17.416 68.041 16.952 -3.942 1.560 -1.062 H2 M7S 43 M7S HO2 HO2 H 0 1 N N N 17.450 66.673 19.978 -3.514 -0.447 -3.942 HO2 M7S 44 M7S H3 H3 H 0 1 N N N 20.250 67.019 16.665 -5.576 2.990 -2.333 H3 M7S 45 M7S H3A H3A H 0 1 N N N 19.438 68.342 15.709 -6.890 1.941 -1.749 H3A M7S 46 M7S H5 H5 H 0 1 N N N 18.378 65.290 16.011 -5.628 0.702 0.591 H5 M7S 47 M7S H5A H5A H 0 1 N N N 16.635 65.815 16.231 -6.357 -0.271 -0.709 H5A M7S 48 M7S H7 H7 H 0 1 N N N 15.423 67.106 14.326 -3.429 0.164 1.462 H7 M7S 49 M7S H10 H10 H 0 1 N N N 19.697 66.333 11.718 -3.496 -3.929 -1.283 H10 M7S 50 M7S H11 H11 H 0 1 N N N 19.660 65.867 14.155 -5.182 -2.172 -1.646 H11 M7S 51 M7S H12 H12 H 0 1 N N N 18.976 68.837 10.292 -2.630 -5.487 -0.182 H12 M7S 52 M7S H12A H12A H 0 0 N N N 19.731 67.224 10.015 -1.554 -4.709 -1.368 H12A M7S 53 M7S H13 H13 H 0 1 N N N 19.585 67.435 7.794 0.421 -5.492 -0.089 H13 M7S 54 M7S H13A H13A H 0 0 N N N 17.899 68.024 7.874 -0.655 -6.270 1.096 H13A M7S 55 M7S H14 H14 H 0 1 N N N 19.422 69.784 7.033 0.167 -7.912 -0.570 H14 M7S 56 M7S H14A H14A H 0 0 N N N 18.705 70.243 8.615 -1.596 -7.702 -0.696 H14A M7S 57 M7S H14B H14B H 0 0 N N N 20.399 69.650 8.534 -0.520 -6.924 -1.882 H14B M7S 58 M7S H15 H15 H 0 1 N N N 14.931 66.973 10.777 -1.783 -0.792 2.858 H15 M7S 59 M7S H15A H15A H 0 0 N N N 14.373 67.841 12.257 -1.290 -2.490 2.656 H15A M7S 60 M7S H17 H17 H 0 1 N N N 13.044 71.570 8.901 3.234 -0.354 3.531 H17 M7S 61 M7S H19 H19 H 0 1 N N N 13.868 73.796 7.999 5.335 0.384 2.487 H19 M7S 62 M7S H22 H22 H 0 1 N N N 17.204 70.416 9.798 1.367 -0.433 -0.329 H22 M7S 63 M7S H24 H24 H 0 1 N N N 18.412 73.931 6.923 5.343 -0.007 -2.051 H24 M7S 64 M7S H24A H24A H 0 0 N N N 17.022 74.018 5.781 4.851 1.691 -1.849 H24A M7S 65 M7S H25 H25 H 0 1 N N N 16.696 75.790 9.774 7.055 -0.279 1.243 H25 M7S 66 M7S H25A H25A H 0 0 N N N 18.224 74.977 9.267 6.630 -1.158 -0.245 H25A M7S 67 M7S H26 H26 H 0 1 N N N 14.842 75.224 6.481 5.446 2.925 0.240 H26 M7S 68 M7S H26A H26A H 0 0 N N N 14.701 75.943 8.128 6.363 2.105 1.527 H26A M7S 69 M7S H27 H27 H 0 1 N N N 18.795 75.717 5.172 6.807 1.506 -3.362 H27 M7S 70 M7S H28 H28 H 0 1 N N N 18.471 77.495 9.173 9.011 -0.464 -0.269 H28 M7S 71 M7S H29 H29 H 0 1 N N N 15.111 77.748 6.395 7.827 3.618 0.216 H29 M7S 72 M7S H30 H30 H 0 1 N N N 19.738 76.076 7.498 7.751 -0.576 -2.402 H30 M7S 73 M7S H30A H30A H 0 0 N N N 19.264 77.647 6.763 8.973 0.717 -2.450 H30A M7S 74 M7S H31 H31 H 0 1 N N N 17.304 77.764 5.131 8.281 3.101 -2.166 H31 M7S 75 M7S H31A H31A H 0 0 N N N 16.364 76.283 4.735 6.566 3.506 -1.916 H31A M7S 76 M7S H32 H32 H 0 1 N N N 16.042 78.039 8.739 8.771 1.536 1.176 H32 M7S 77 M7S H32A H32A H 0 0 N N N 17.106 78.815 7.517 9.569 1.950 -0.360 H32A M7S 78 M7S H51 H51 H 0 1 N N N 22.147 68.571 17.291 -4.246 4.314 -0.720 H51 M7S 79 M7S H52 H52 H 0 1 N N N 22.990 70.250 18.934 -4.326 5.585 1.388 H52 M7S 80 M7S H53 H53 H 0 1 N N N 21.395 71.583 20.344 -6.071 5.097 3.055 H53 M7S 81 M7S H54 H54 H 0 1 N N N 18.893 71.228 20.082 -7.737 3.339 2.615 H54 M7S 82 M7S H55 H55 H 0 1 N N N 18.045 69.530 18.412 -7.663 2.073 0.503 H55 M7S 83 M7S H99 H99 H 0 1 N N N 18.039 72.618 8.900 3.479 0.301 -1.353 H99 M7S 84 M7S HN99 HN99 H 0 0 N N N 16.301 69.504 11.142 -0.143 -0.976 0.565 HN99 M7S 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 M7S C1 O1 DOUB N N 1 M7S C1 C2 SING N N 2 M7S C1 O2 SING N N 3 M7S C2 C3 SING N N 4 M7S C2 C5 SING N N 5 M7S C3 C4 SING N N 6 M7S O3 C9 SING N N 7 M7S O3 C12 SING N N 8 M7S C4 C51 DOUB Y N 9 M7S C4 C55 SING Y N 10 M7S C5 C6 SING N N 11 M7S C6 C7 DOUB Y N 12 M7S C6 C11 SING Y N 13 M7S C7 C8 SING Y N 14 M7S C8 C9 DOUB Y N 15 M7S C8 C15 SING N N 16 M7S C9 C10 SING Y N 17 M7S C10 C11 DOUB Y N 18 M7S C12 C13 SING N N 19 M7S C13 C14 SING N N 20 M7S C15 N99 SING N N 21 M7S C17 C19 DOUB Y N 22 M7S C17 C87 SING Y N 23 M7S C19 C98 SING Y N 24 M7S C22 C87 DOUB Y N 25 M7S C22 C99 SING Y N 26 M7S C23 C24 SING N N 27 M7S C23 C25 SING N N 28 M7S C23 C26 SING N N 29 M7S C23 C98 SING N N 30 M7S C24 C27 SING N N 31 M7S C25 C28 SING N N 32 M7S C26 C29 SING N N 33 M7S C27 C30 SING N N 34 M7S C27 C31 SING N N 35 M7S C28 C30 SING N N 36 M7S C28 C32 SING N N 37 M7S C29 C31 SING N N 38 M7S C29 C32 SING N N 39 M7S C51 C52 SING Y N 40 M7S C52 C53 DOUB Y N 41 M7S C53 C54 SING Y N 42 M7S C54 C55 DOUB Y N 43 M7S C87 C97 SING N N 44 M7S C97 N99 SING N N 45 M7S C97 O99 DOUB N N 46 M7S C98 C99 DOUB Y N 47 M7S C2 H2 SING N N 48 M7S O2 HO2 SING N N 49 M7S C3 H3 SING N N 50 M7S C3 H3A SING N N 51 M7S C5 H5 SING N N 52 M7S C5 H5A SING N N 53 M7S C7 H7 SING N N 54 M7S C10 H10 SING N N 55 M7S C11 H11 SING N N 56 M7S C12 H12 SING N N 57 M7S C12 H12A SING N N 58 M7S C13 H13 SING N N 59 M7S C13 H13A SING N N 60 M7S C14 H14 SING N N 61 M7S C14 H14A SING N N 62 M7S C14 H14B SING N N 63 M7S C15 H15 SING N N 64 M7S C15 H15A SING N N 65 M7S C17 H17 SING N N 66 M7S C19 H19 SING N N 67 M7S C22 H22 SING N N 68 M7S C24 H24 SING N N 69 M7S C24 H24A SING N N 70 M7S C25 H25 SING N N 71 M7S C25 H25A SING N N 72 M7S C26 H26 SING N N 73 M7S C26 H26A SING N N 74 M7S C27 H27 SING N N 75 M7S C28 H28 SING N N 76 M7S C29 H29 SING N N 77 M7S C30 H30 SING N N 78 M7S C30 H30A SING N N 79 M7S C31 H31 SING N N 80 M7S C31 H31A SING N N 81 M7S C32 H32 SING N N 82 M7S C32 H32A SING N N 83 M7S C51 H51 SING N N 84 M7S C52 H52 SING N N 85 M7S C53 H53 SING N N 86 M7S C54 H54 SING N N 87 M7S C55 H55 SING N N 88 M7S C99 H99 SING N N 89 M7S 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 M7S SMILES ACDLabs 12.01 "O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6" M7S 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" M7S 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" M7S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](Cc6ccccc6)C(=O)O" M7S SMILES "OpenEye OEToolkits" 1.7.0 "CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(Cc6ccccc6)C(=O)O" M7S 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-/m0/s1" M7S InChIKey InChI 1.03 XYMQLACGAYNBRX-JIKNKQOGSA-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 M7S "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-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" M7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-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 M7S "Create component" 2010-09-07 PDBJ M7S "Modify aromatic_flag" 2011-06-04 RCSB M7S "Modify descriptor" 2011-06-04 RCSB #