data_3X5 # _chem_comp.id 3X5 _chem_comp.name "(2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-03 _chem_comp.pdbx_modified_date 2015-02-13 _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 470.606 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3X5 _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 4WY3 _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 3X5 O1 O1 O 0 1 N N N -21.030 -44.773 1.392 1.943 0.111 -2.871 O1 3X5 1 3X5 C24 C1 C 0 1 N N N -20.569 -43.645 1.453 3.041 -0.392 -2.903 C24 3X5 2 3X5 C23 C2 C 0 1 N N S -21.394 -42.509 2.010 3.695 -0.855 -1.627 C23 3X5 3 3X5 C25 C3 C 0 1 N N N -20.492 -41.564 2.794 3.973 -2.357 -1.712 C25 3X5 4 3X5 C26 C4 C 0 1 Y N N -19.800 -40.621 1.840 4.737 -2.797 -0.490 C26 3X5 5 3X5 N3 N1 N 0 1 Y N N -18.578 -40.073 2.005 4.208 -3.329 0.655 N3 3X5 6 3X5 C28 C5 C 0 1 Y N N -18.320 -39.290 0.934 5.238 -3.582 1.491 C28 3X5 7 3X5 N2 N2 N 0 1 Y N N -19.377 -39.342 0.095 6.349 -3.228 0.905 N2 3X5 8 3X5 C27 C6 C 0 1 Y N N -20.305 -40.160 0.635 6.072 -2.747 -0.317 C27 3X5 9 3X5 N1 N3 N 0 1 N N N -22.436 -43.050 2.904 2.801 -0.586 -0.493 N1 3X5 10 3X5 C22 C7 C 0 1 N N N -23.388 -41.982 3.250 2.969 0.789 -0.005 C22 3X5 11 3X5 C21 C8 C 0 1 N N R -24.761 -42.594 3.529 2.023 1.031 1.174 C21 3X5 12 3X5 C20 C9 C 0 1 N N N -24.873 -42.989 5.000 2.104 2.498 1.605 C20 3X5 13 3X5 C19 C10 C 0 1 N N S -24.754 -41.777 5.913 1.579 3.389 0.476 C19 3X5 14 3X5 C18 C11 C 0 1 N N N -24.951 -42.189 7.366 1.690 4.856 0.899 C18 3X5 15 3X5 C17 C12 C 0 1 N N N -24.858 -40.977 8.286 1.162 5.754 -0.221 C17 3X5 16 3X5 C16 C13 C 0 1 N N N -25.846 -39.891 7.875 -0.304 5.414 -0.496 C16 3X5 17 3X5 C15 C14 C 0 1 N N N -25.664 -39.499 6.412 -0.415 3.950 -0.923 C15 3X5 18 3X5 C14 C15 C 0 1 N N R -25.773 -40.723 5.512 0.114 3.048 0.194 C14 3X5 19 3X5 C13 C16 C 0 1 N N N -25.564 -40.327 4.057 0.010 1.585 -0.249 C13 3X5 20 3X5 N N4 N 0 1 N N N -25.764 -41.553 3.290 0.643 0.734 0.767 N 3X5 21 3X5 C C17 C 0 1 N N N -26.752 -41.776 2.427 -0.029 -0.298 1.316 C 3X5 22 3X5 O O2 O 0 1 N N N -27.149 -42.903 2.182 0.528 -1.033 2.108 O 3X5 23 3X5 C1 C18 C 0 1 Y N N -27.391 -40.605 1.741 -1.441 -0.535 0.954 C1 3X5 24 3X5 C12 C19 C 0 1 Y N N -28.289 -39.800 2.432 -1.822 -0.572 -0.389 C12 3X5 25 3X5 C11 C20 C 0 1 Y N N -28.881 -38.715 1.796 -3.139 -0.793 -0.725 C11 3X5 26 3X5 C4 C21 C 0 1 Y N N -28.575 -38.435 0.469 -4.092 -0.981 0.275 C4 3X5 27 3X5 C3 C22 C 0 1 Y N N -27.677 -39.241 -0.222 -3.713 -0.944 1.617 C3 3X5 28 3X5 C2 C23 C 0 1 Y N N -27.085 -40.325 0.414 -2.396 -0.729 1.955 C2 3X5 29 3X5 C5 C24 C 0 1 Y N N -29.208 -37.275 -0.211 -5.510 -1.220 -0.088 C5 3X5 30 3X5 C10 C25 C 0 1 Y N N -29.260 -37.226 -1.599 -5.891 -1.263 -1.428 C10 3X5 31 3X5 C9 C26 C 0 1 Y N N -29.852 -36.141 -2.235 -7.212 -1.485 -1.760 C9 3X5 32 3X5 C8 C27 C 0 1 Y N N -30.393 -35.105 -1.483 -8.157 -1.666 -0.765 C8 3X5 33 3X5 C7 C28 C 0 1 Y N N -30.341 -35.153 -0.095 -7.784 -1.624 0.566 C7 3X5 34 3X5 C6 C29 C 0 1 Y N N -29.749 -36.238 0.541 -6.465 -1.408 0.910 C6 3X5 35 3X5 H1 H1 H 0 1 N N N -19.564 -43.457 1.106 3.552 -0.513 -3.847 H1 3X5 36 3X5 H2 H2 H 0 1 N N N -21.862 -41.958 1.181 4.634 -0.319 -1.485 H2 3X5 37 3X5 H3 H3 H 0 1 N N N -19.739 -42.148 3.343 3.029 -2.899 -1.765 H3 3X5 38 3X5 H4 H4 H 0 1 N N N -21.098 -40.985 3.506 4.563 -2.567 -2.605 H4 3X5 39 3X5 H5 H5 H 0 1 N N N -17.969 -40.221 2.784 3.269 -3.494 0.832 H5 3X5 40 3X5 H6 H6 H 0 1 N N N -17.418 -38.718 0.775 5.156 -4.005 2.481 H6 3X5 41 3X5 H8 H8 H 0 1 N N N -21.265 -40.409 0.207 6.792 -2.379 -1.032 H8 3X5 42 3X5 H9 H9 H 0 1 N N N -22.921 -43.792 2.440 1.840 -0.768 -0.739 H9 3X5 43 3X5 H11 H11 H 0 1 N N N -23.034 -41.451 4.146 3.999 0.937 0.319 H11 3X5 44 3X5 H12 H12 H 0 1 N N N -23.466 -41.274 2.412 2.736 1.490 -0.807 H12 3X5 45 3X5 H13 H13 H 0 1 N N N -24.930 -43.468 2.883 2.307 0.389 2.008 H13 3X5 46 3X5 H14 H14 H 0 1 N N N -25.848 -43.469 5.168 1.499 2.649 2.499 H14 3X5 47 3X5 H15 H15 H 0 1 N N N -24.068 -43.699 5.242 3.141 2.757 1.820 H15 3X5 48 3X5 H16 H16 H 0 1 N N N -23.746 -41.352 5.802 2.172 3.224 -0.424 H16 3X5 49 3X5 H17 H17 H 0 1 N N N -25.942 -42.653 7.479 1.102 5.018 1.802 H17 3X5 50 3X5 H18 H18 H 0 1 N N N -24.173 -42.915 7.645 2.734 5.098 1.097 H18 3X5 51 3X5 H19 H19 H 0 1 N N N -25.080 -41.292 9.316 1.243 6.798 0.081 H19 3X5 52 3X5 H20 H20 H 0 1 N N N -23.837 -40.569 8.239 1.749 5.590 -1.125 H20 3X5 53 3X5 H21 H21 H 0 1 N N N -25.686 -39.004 8.506 -0.890 5.574 0.409 H21 3X5 54 3X5 H22 H22 H 0 1 N N N -26.870 -40.265 8.021 -0.683 6.055 -1.292 H22 3X5 55 3X5 H23 H23 H 0 1 N N N -24.672 -39.041 6.281 -1.459 3.707 -1.121 H23 3X5 56 3X5 H24 H24 H 0 1 N N N -26.443 -38.774 6.132 0.172 3.790 -1.827 H24 3X5 57 3X5 H25 H25 H 0 1 N N N -26.781 -41.149 5.619 -0.477 3.202 1.098 H25 3X5 58 3X5 H26 H26 H 0 1 N N N -24.545 -39.940 3.906 -1.040 1.309 -0.354 H26 3X5 59 3X5 H27 H27 H 0 1 N N N -26.295 -39.562 3.757 0.518 1.456 -1.204 H27 3X5 60 3X5 H28 H28 H 0 1 N N N -28.527 -40.017 3.463 -1.084 -0.426 -1.164 H28 3X5 61 3X5 H29 H29 H 0 1 N N N -29.579 -38.089 2.333 -3.433 -0.822 -1.764 H29 3X5 62 3X5 H30 H30 H 0 1 N N N -27.440 -39.024 -1.253 -4.451 -1.094 2.391 H30 3X5 63 3X5 H31 H31 H 0 1 N N N -26.387 -40.950 -0.123 -2.103 -0.700 2.994 H31 3X5 64 3X5 H32 H32 H 0 1 N N N -28.840 -38.031 -2.184 -5.155 -1.121 -2.205 H32 3X5 65 3X5 H33 H33 H 0 1 N N N -29.892 -36.103 -3.314 -7.509 -1.518 -2.797 H33 3X5 66 3X5 H34 H34 H 0 1 N N N -30.854 -34.263 -1.977 -9.190 -1.839 -1.030 H34 3X5 67 3X5 H35 H35 H 0 1 N N N -30.760 -34.347 0.489 -8.526 -1.765 1.338 H35 3X5 68 3X5 H36 H36 H 0 1 N N N -29.709 -36.276 1.620 -6.175 -1.379 1.950 H36 3X5 69 # 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 3X5 C9 C10 DOUB Y N 1 3X5 C9 C8 SING Y N 2 3X5 C10 C5 SING Y N 3 3X5 C8 C7 DOUB Y N 4 3X5 C3 C2 DOUB Y N 5 3X5 C3 C4 SING Y N 6 3X5 C5 C4 SING N N 7 3X5 C5 C6 DOUB Y N 8 3X5 C7 C6 SING Y N 9 3X5 N2 C27 SING Y N 10 3X5 N2 C28 DOUB Y N 11 3X5 C2 C1 SING Y N 12 3X5 C4 C11 DOUB Y N 13 3X5 C27 C26 DOUB Y N 14 3X5 C28 N3 SING Y N 15 3X5 O1 C24 DOUB N N 16 3X5 C24 C23 SING N N 17 3X5 C1 C SING N N 18 3X5 C1 C12 DOUB Y N 19 3X5 C11 C12 SING Y N 20 3X5 C26 N3 SING Y N 21 3X5 C26 C25 SING N N 22 3X5 C23 C25 SING N N 23 3X5 C23 N1 SING N N 24 3X5 O C DOUB N N 25 3X5 C N SING N N 26 3X5 N1 C22 SING N N 27 3X5 C22 C21 SING N N 28 3X5 N C21 SING N N 29 3X5 N C13 SING N N 30 3X5 C21 C20 SING N N 31 3X5 C13 C14 SING N N 32 3X5 C20 C19 SING N N 33 3X5 C14 C19 SING N N 34 3X5 C14 C15 SING N N 35 3X5 C19 C18 SING N N 36 3X5 C15 C16 SING N N 37 3X5 C18 C17 SING N N 38 3X5 C16 C17 SING N N 39 3X5 C24 H1 SING N N 40 3X5 C23 H2 SING N N 41 3X5 C25 H3 SING N N 42 3X5 C25 H4 SING N N 43 3X5 N3 H5 SING N N 44 3X5 C28 H6 SING N N 45 3X5 C27 H8 SING N N 46 3X5 N1 H9 SING N N 47 3X5 C22 H11 SING N N 48 3X5 C22 H12 SING N N 49 3X5 C21 H13 SING N N 50 3X5 C20 H14 SING N N 51 3X5 C20 H15 SING N N 52 3X5 C19 H16 SING N N 53 3X5 C18 H17 SING N N 54 3X5 C18 H18 SING N N 55 3X5 C17 H19 SING N N 56 3X5 C17 H20 SING N N 57 3X5 C16 H21 SING N N 58 3X5 C16 H22 SING N N 59 3X5 C15 H23 SING N N 60 3X5 C15 H24 SING N N 61 3X5 C14 H25 SING N N 62 3X5 C13 H26 SING N N 63 3X5 C13 H27 SING N N 64 3X5 C12 H28 SING N N 65 3X5 C11 H29 SING N N 66 3X5 C3 H30 SING N N 67 3X5 C2 H31 SING N N 68 3X5 C10 H32 SING N N 69 3X5 C9 H33 SING N N 70 3X5 C8 H34 SING N N 71 3X5 C7 H35 SING N N 72 3X5 C6 H36 SING N N 73 # 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 3X5 SMILES ACDLabs 12.01 "O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5" 3X5 InChI InChI 1.03 "InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27-,28+/m0/s1" 3X5 InChIKey InChI 1.03 VZCULZJNALRGNB-DNZWLJDLSA-N 3X5 SMILES_CANONICAL CACTVS 3.385 "O=C[C@H](Cc1[nH]cnc1)NC[C@H]2C[C@@H]3CCCC[C@H]3CN2C(=O)c4ccc(cc4)c5ccccc5" 3X5 SMILES CACTVS 3.385 "O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)c4ccc(cc4)c5ccccc5" 3X5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2ccc(cc2)C(=O)N3C[C@@H]4CCCC[C@H]4C[C@@H]3CN[C@@H](Cc5cnc[nH]5)C=O" 3X5 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2ccc(cc2)C(=O)N3CC4CCCCC4CC3CNC(Cc5cnc[nH]5)C=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 3X5 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal" 3X5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[(3R,4aS,8aR)-2-(4-phenylphenyl)carbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3X5 "Create component" 2014-12-03 PDBJ 3X5 "Initial release" 2015-02-18 RCSB #