data_1VX # _chem_comp.id 1VX _chem_comp.name "(1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H30 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-24 _chem_comp.pdbx_modified_date 2014-02-14 _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 446.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VX _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 4L7D _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 1VX C4 C4 C 0 1 Y N N -27.880 41.079 -37.101 4.938 -1.400 -1.798 C4 1VX 1 1VX C5 C5 C 0 1 Y N N -26.864 40.162 -37.216 3.569 -1.269 -1.693 C5 1VX 2 1VX C6 C6 C 0 1 Y N N -25.566 40.518 -36.927 2.998 -0.731 -0.548 C6 1VX 3 1VX C11 C11 C 0 1 N N S -24.515 39.470 -37.071 1.494 -0.639 -0.487 C11 1VX 4 1VX C7 C7 C 0 1 Y N N -25.275 41.806 -36.517 3.803 -0.315 0.488 C7 1VX 5 1VX C8 C8 C 0 1 N N N -23.870 42.209 -36.197 3.259 0.308 1.747 C8 1VX 6 1VX C9 C9 C 0 1 N N N -22.872 41.236 -36.772 1.785 -0.046 1.935 C9 1VX 7 1VX C13 C13 C 0 1 N N N -24.333 39.160 -38.544 0.905 -2.042 -0.330 C13 1VX 8 1VX C3 C3 C 0 1 Y N N -27.595 42.360 -36.695 5.748 -0.993 -0.754 C3 1VX 9 1VX C1 C1 C 0 1 N N N -26.075 44.133 -35.969 6.067 -0.011 1.519 C1 1VX 10 1VX C2 C2 C 0 1 Y N N -26.301 42.726 -36.405 5.182 -0.454 0.382 C2 1VX 11 1VX N10 N10 N 0 1 N N N -23.274 39.884 -36.457 1.095 0.189 0.656 N10 1VX 12 1VX N14 N14 N 0 1 N N N -23.296 38.188 -38.770 -0.558 -1.960 -0.327 N14 1VX 13 1VX C15 C15 C 0 1 N N N -23.557 36.770 -38.673 -1.414 -1.923 -1.518 C15 1VX 14 1VX C16 C16 C 0 1 Y N N -22.192 36.228 -38.875 -2.834 -1.839 -1.015 C16 1VX 15 1VX C17 C17 C 0 1 Y N N -21.767 34.922 -38.852 -4.055 -1.777 -1.646 C17 1VX 16 1VX C18 C18 C 0 1 Y N N -20.427 34.671 -39.071 -5.217 -1.705 -0.897 C18 1VX 17 1VX C19 C19 C 0 1 Y N N -19.534 35.700 -39.306 -5.154 -1.696 0.486 C19 1VX 18 1VX C20 C20 C 0 1 Y N N -19.963 37.010 -39.328 -3.935 -1.758 1.128 C20 1VX 19 1VX C21 C21 C 0 1 Y N N -21.299 37.230 -39.108 -2.759 -1.831 0.379 C21 1VX 20 1VX C22 C22 C 0 1 N N N -21.990 38.509 -39.080 -1.338 -1.912 0.767 C22 1VX 21 1VX O23 O23 O 0 1 N N N -21.450 39.582 -39.301 -0.930 -1.931 1.912 O23 1VX 22 1VX C24 C24 C 0 1 N N N -22.544 38.965 -35.710 0.135 1.128 0.539 C24 1VX 23 1VX O25 O25 O 0 1 N N N -22.819 37.774 -35.686 -0.129 1.845 1.481 O25 1VX 24 1VX C26 C26 C 0 1 N N R -21.376 39.507 -34.926 -0.608 1.288 -0.762 C26 1VX 25 1VX C28 C28 C 0 1 N N N -20.141 39.438 -35.802 0.336 1.857 -1.823 C28 1VX 26 1VX C29 C29 C 0 1 N N N -19.622 38.024 -35.930 0.858 3.220 -1.363 C29 1VX 27 1VX C30 C30 C 0 1 N N N -19.263 37.511 -34.562 -0.319 4.176 -1.163 C30 1VX 28 1VX C31 C31 C 0 1 N N N -20.532 37.404 -33.757 -1.264 3.607 -0.102 C31 1VX 29 1VX C32 C32 C 0 1 N N S -21.146 38.783 -33.605 -1.786 2.244 -0.562 C32 1VX 30 1VX C34 C34 C 0 1 N N N -22.442 38.717 -32.853 -2.716 1.684 0.483 C34 1VX 31 1VX O35 O35 O 0 1 N N N -22.782 37.453 -32.501 -3.826 2.358 0.825 O35 1VX 32 1VX O36 O36 O 0 1 N N N -23.121 39.695 -32.583 -2.463 0.628 1.013 O36 1VX 33 1VX H1 H1 H 0 1 N N N -28.897 40.795 -37.328 5.376 -1.824 -2.690 H1 1VX 34 1VX H2 H2 H 0 1 N N N -27.085 39.154 -37.535 2.936 -1.586 -2.509 H2 1VX 35 1VX H3 H3 H 0 1 N N N -24.870 38.555 -36.574 1.120 -0.191 -1.408 H3 1VX 36 1VX H4 H4 H 0 1 N N N -23.748 42.243 -35.104 3.827 -0.057 2.602 H4 1VX 37 1VX H5 H5 H 0 1 N N N -23.680 43.207 -36.618 3.361 1.391 1.684 H5 1VX 38 1VX H6 H6 H 0 1 N N N -21.879 41.432 -36.341 1.690 -1.095 2.217 H6 1VX 39 1VX H7 H7 H 0 1 N N N -22.828 41.360 -37.864 1.350 0.585 2.710 H7 1VX 40 1VX H8 H8 H 0 1 N N N -24.070 40.089 -39.072 1.232 -2.669 -1.159 H8 1VX 41 1VX H9 H9 H 0 1 N N N -25.280 38.767 -38.943 1.246 -2.476 0.610 H9 1VX 42 1VX H10 H10 H 0 1 N N N -28.391 43.084 -36.603 6.820 -1.102 -0.826 H10 1VX 43 1VX H11 H11 H 0 1 N N N -26.162 44.197 -34.874 6.217 -0.843 2.208 H11 1VX 44 1VX H12 H12 H 0 1 N N N -25.069 44.455 -36.276 7.030 0.313 1.125 H12 1VX 45 1VX H13 H13 H 0 1 N N N -26.827 44.787 -36.435 5.593 0.816 2.047 H13 1VX 46 1VX H14 H14 H 0 1 N N N -24.249 36.430 -39.458 -1.178 -1.047 -2.122 H14 1VX 47 1VX H15 H15 H 0 1 N N N -23.960 36.498 -37.686 -1.277 -2.830 -2.106 H15 1VX 48 1VX H16 H16 H 0 1 N N N -22.461 34.115 -38.668 -4.107 -1.783 -2.725 H16 1VX 49 1VX H17 H17 H 0 1 N N N -20.070 33.652 -39.058 -6.175 -1.656 -1.393 H17 1VX 50 1VX H18 H18 H 0 1 N N N -18.491 35.476 -39.474 -6.064 -1.639 1.064 H18 1VX 51 1VX H19 H19 H 0 1 N N N -19.279 37.825 -39.510 -3.891 -1.750 2.207 H19 1VX 52 1VX H20 H20 H 0 1 N N N -21.576 40.565 -34.702 -0.980 0.317 -1.089 H20 1VX 53 1VX H21 H21 H 0 1 N N N -19.355 40.067 -35.359 1.175 1.176 -1.965 H21 1VX 54 1VX H22 H22 H 0 1 N N N -20.393 39.817 -36.803 -0.202 1.973 -2.763 H22 1VX 55 1VX H23 H23 H 0 1 N N N -20.400 37.384 -36.372 1.396 3.104 -0.422 H23 1VX 56 1VX H24 H24 H 0 1 N N N -18.730 38.015 -36.574 1.531 3.625 -2.118 H24 1VX 57 1VX H25 H25 H 0 1 N N N -18.790 36.521 -34.647 0.053 5.147 -0.835 H25 1VX 58 1VX H26 H26 H 0 1 N N N -18.568 38.209 -34.072 -0.857 4.292 -2.103 H26 1VX 59 1VX H27 H27 H 0 1 N N N -21.241 36.741 -34.275 -0.726 3.491 0.839 H27 1VX 60 1VX H28 H28 H 0 1 N N N -20.303 36.992 -32.763 -2.102 4.288 0.041 H28 1VX 61 1VX H29 H29 H 0 1 N N N -20.447 39.392 -33.013 -2.324 2.360 -1.503 H29 1VX 62 1VX H30 H30 H 0 1 N N N -23.606 37.466 -32.028 -4.391 1.959 1.500 H30 1VX 63 # 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 1VX C20 C19 DOUB Y N 1 1VX C20 C21 SING Y N 2 1VX C19 C18 SING Y N 3 1VX O23 C22 DOUB N N 4 1VX C21 C22 SING N N 5 1VX C21 C16 DOUB Y N 6 1VX C22 N14 SING N N 7 1VX C18 C17 DOUB Y N 8 1VX C16 C17 SING Y N 9 1VX C16 C15 SING N N 10 1VX N14 C15 SING N N 11 1VX N14 C13 SING N N 12 1VX C13 C11 SING N N 13 1VX C5 C4 DOUB Y N 14 1VX C5 C6 SING Y N 15 1VX C4 C3 SING Y N 16 1VX C11 C6 SING N N 17 1VX C11 N10 SING N N 18 1VX C6 C7 DOUB Y N 19 1VX C9 N10 SING N N 20 1VX C9 C8 SING N N 21 1VX C3 C2 DOUB Y N 22 1VX C7 C2 SING Y N 23 1VX C7 C8 SING N N 24 1VX N10 C24 SING N N 25 1VX C2 C1 SING N N 26 1VX C29 C28 SING N N 27 1VX C29 C30 SING N N 28 1VX C28 C26 SING N N 29 1VX C24 O25 DOUB N N 30 1VX C24 C26 SING N N 31 1VX C26 C32 SING N N 32 1VX C30 C31 SING N N 33 1VX C31 C32 SING N N 34 1VX C32 C34 SING N N 35 1VX C34 O36 DOUB N N 36 1VX C34 O35 SING N N 37 1VX C4 H1 SING N N 38 1VX C5 H2 SING N N 39 1VX C11 H3 SING N N 40 1VX C8 H4 SING N N 41 1VX C8 H5 SING N N 42 1VX C9 H6 SING N N 43 1VX C9 H7 SING N N 44 1VX C13 H8 SING N N 45 1VX C13 H9 SING N N 46 1VX C3 H10 SING N N 47 1VX C1 H11 SING N N 48 1VX C1 H12 SING N N 49 1VX C1 H13 SING N N 50 1VX C15 H14 SING N N 51 1VX C15 H15 SING N N 52 1VX C17 H16 SING N N 53 1VX C18 H17 SING N N 54 1VX C19 H18 SING N N 55 1VX C20 H19 SING N N 56 1VX C26 H20 SING N N 57 1VX C28 H21 SING N N 58 1VX C28 H22 SING N N 59 1VX C29 H23 SING N N 60 1VX C29 H24 SING N N 61 1VX C30 H25 SING N N 62 1VX C30 H26 SING N N 63 1VX C31 H27 SING N N 64 1VX C31 H28 SING N N 65 1VX C32 H29 SING N N 66 1VX O35 H30 SING N N 67 # 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 1VX SMILES ACDLabs 12.01 "O=C(O)C5CCCCC5C(=O)N2C(c1c(c(ccc1)C)CC2)CN4C(=O)c3ccccc3C4" 1VX InChI InChI 1.03 "InChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24-/m1/s1" 1VX InChIKey InChI 1.03 YTUXAQFRBNUADX-TZRRMPRUSA-N 1VX SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2[C@@H](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[C@@H]5CCCC[C@@H]5C(O)=O" 1VX SMILES CACTVS 3.385 "Cc1cccc2[CH](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[CH]5CCCC[CH]5C(O)=O" 1VX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O" 1VX SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1CCN(C2CN3Cc4ccccc4C3=O)C(=O)C5CCCCC5C(=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 1VX "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid" 1VX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2R)-2-[[(1S)-5-methyl-1-[(3-oxidanylidene-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic 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 1VX "Create component" 2013-06-24 RCSB 1VX "Initial release" 2014-02-19 RCSB #