data_IH4 # _chem_comp.id IH4 _chem_comp.name "N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H44 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 592.770 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IH4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BJU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 IH4 O27 O27 O 0 1 N N N -0.891 68.947 3.256 -2.891 -1.524 8.003 O27 IH4 1 IH4 C26 C26 C 0 1 N N N -1.840 68.267 2.857 -2.540 -0.838 8.934 C26 IH4 2 IH4 O28 O28 O 0 1 N N N -3.022 68.879 2.553 -2.843 -1.203 10.189 O28 IH4 3 IH4 C29 C29 C 0 1 N N N -3.009 70.280 2.864 -3.593 -2.423 10.429 C29 IH4 4 IH4 C25 C25 C 0 1 N N N -1.631 66.792 2.517 -1.762 0.428 8.684 C25 IH4 5 IH4 C24 C24 C 0 1 Y N N -2.135 65.806 3.564 -1.555 0.607 7.202 C24 IH4 6 IH4 C30 C30 C 0 1 Y N N -3.491 65.656 3.796 -2.487 1.306 6.457 C30 IH4 7 IH4 C31 C31 C 0 1 Y N N -3.918 64.764 4.770 -2.303 1.474 5.099 C31 IH4 8 IH4 C23 C23 C 0 1 Y N N -1.241 65.033 4.295 -0.435 0.072 6.593 C23 IH4 9 IH4 C22 C22 C 0 1 Y N N -1.691 64.142 5.257 -0.244 0.228 5.235 C22 IH4 10 IH4 C21 C21 C 0 1 Y N N -3.043 63.991 5.517 -1.176 0.937 4.480 C21 IH4 11 IH4 C20 C20 C 0 1 Y N N -3.538 63.040 6.511 -0.973 1.114 3.021 C20 IH4 12 IH4 C32 C32 C 0 1 Y N N -2.969 61.783 6.633 0.300 1.375 2.519 C32 IH4 13 IH4 C33 C33 C 0 1 Y N N -3.434 60.879 7.562 0.483 1.538 1.161 C33 IH4 14 IH4 C19 C19 C 0 1 Y N N -4.598 63.351 7.369 -2.055 1.020 2.148 C19 IH4 15 IH4 C18 C18 C 0 1 Y N N -5.078 62.455 8.300 -1.860 1.191 0.792 C18 IH4 16 IH4 C17 C17 C 0 1 Y N N -4.485 61.193 8.409 -0.593 1.444 0.298 C17 IH4 17 IH4 C16 C16 C 0 1 N N N -4.952 60.154 9.404 -0.387 1.624 -1.183 C16 IH4 18 IH4 N3 N3 N 0 1 N N N -5.038 60.734 10.738 -0.094 0.326 -1.796 N3 IH4 19 IH4 C2 C2 C 0 1 N N N -6.333 60.949 11.339 -1.100 -0.442 -2.258 C2 IH4 20 IH4 C34 C34 C 0 1 Y N N -7.587 60.685 10.528 -1.601 -0.255 -3.637 C34 IH4 21 IH4 C35 C35 C 0 1 Y N N -8.109 59.403 10.397 -1.135 0.806 -4.413 C35 IH4 22 IH4 C36 C36 C 0 1 Y N N -9.329 59.229 9.769 -1.605 0.975 -5.699 C36 IH4 23 IH4 C37 C37 C 0 1 Y N N -10.034 60.322 9.292 -2.537 0.094 -6.219 C37 IH4 24 IH4 C43 C43 C 0 1 Y N N -9.497 61.599 9.410 -3.007 -0.957 -5.453 C43 IH4 25 IH4 C44 C44 C 0 1 Y N N -8.274 61.774 10.042 -2.540 -1.140 -4.167 C44 IH4 26 IH4 C38 C38 C 0 1 N N N -11.381 60.145 8.583 -3.047 0.285 -7.624 C38 IH4 27 IH4 C39 C39 C 0 1 N N N -11.202 59.899 7.079 -2.153 -0.482 -8.600 C39 IH4 28 IH4 C40 C40 C 0 1 N N N -12.535 59.795 6.351 -2.670 -0.289 -10.027 C40 IH4 29 IH4 C41 C41 C 0 1 N N N -12.330 59.545 4.856 -1.776 -1.057 -11.002 C41 IH4 30 IH4 C42 C42 C 0 1 N N N -13.655 59.471 4.096 -2.294 -0.863 -12.429 C42 IH4 31 IH4 O1 O1 O 0 1 N N N -6.438 61.357 12.514 -1.597 -1.289 -1.541 O1 IH4 32 IH4 C4 C4 C 0 1 N N N -3.876 61.000 11.589 1.290 -0.136 -1.907 C4 IH4 33 IH4 C5 C5 C 0 1 N N N -3.497 59.731 12.330 2.148 0.962 -2.542 C5 IH4 34 IH4 C6 C6 C 0 1 N N N -2.374 60.104 13.323 3.612 0.517 -2.550 C6 IH4 35 IH4 N7 N7 N 0 1 N N N -1.236 60.738 12.605 4.074 0.308 -1.174 N7 IH4 36 IH4 C14 C14 C 0 1 N N N -1.634 61.888 11.769 3.319 -0.823 -0.626 C14 IH4 37 IH4 C15 C15 C 0 1 N N N -2.703 61.474 10.765 1.839 -0.451 -0.512 C15 IH4 38 IH4 C8 C8 C 0 1 N N N -0.300 61.392 13.559 5.476 -0.122 -1.260 C8 IH4 39 IH4 C9 C9 C 0 1 Y N N 0.283 60.345 14.486 6.017 -0.355 0.126 C9 IH4 40 IH4 N10 N10 N 0 1 Y N N -0.069 60.328 15.814 7.270 -0.758 0.425 N10 IH4 41 IH4 C11 C11 C 0 1 Y N N 0.609 59.290 16.404 7.353 -0.848 1.788 C11 IH4 42 IH4 C12 C12 C 0 1 Y N N 1.366 58.715 15.444 6.147 -0.497 2.275 C12 IH4 43 IH4 N13 N13 N 0 1 Y N N 1.193 59.362 14.242 5.352 -0.196 1.238 N13 IH4 44 IH4 H291 1H29 H 0 0 N N N -3.974 70.780 2.616 -3.742 -2.553 11.501 H291 IH4 45 IH4 H292 2H29 H 0 0 N N N -2.152 70.794 2.369 -4.561 -2.358 9.933 H292 IH4 46 IH4 H293 3H29 H 0 0 N N N -2.730 70.452 3.930 -3.038 -3.274 10.034 H293 IH4 47 IH4 H251 1H25 H 0 0 N N N -0.556 66.599 2.295 -0.794 0.363 9.181 H251 IH4 48 IH4 H252 2H25 H 0 0 N N N -2.081 66.560 1.524 -2.316 1.279 9.080 H252 IH4 49 IH4 H30 H30 H 0 1 N N N -4.224 66.239 3.214 -3.360 1.722 6.938 H30 IH4 50 IH4 H31 H31 H 0 1 N N N -5.001 64.666 4.958 -3.031 2.021 4.518 H31 IH4 51 IH4 H23 H23 H 0 1 N N N -0.158 65.130 4.107 0.288 -0.473 7.180 H23 IH4 52 IH4 H22 H22 H 0 1 N N N -0.960 63.543 5.825 0.630 -0.189 4.760 H22 IH4 53 IH4 H32 H32 H 0 1 N N N -2.130 61.501 5.975 1.142 1.448 3.191 H32 IH4 54 IH4 H33 H33 H 0 1 N N N -2.961 59.885 7.633 1.470 1.740 0.771 H33 IH4 55 IH4 H19 H19 H 0 1 N N N -5.066 64.347 7.298 -3.044 0.819 2.531 H19 IH4 56 IH4 H18 H18 H 0 1 N N N -5.923 62.731 8.953 -2.698 1.118 0.114 H18 IH4 57 IH4 H161 1H16 H 0 0 N N N -4.309 59.243 9.387 0.448 2.303 -1.353 H161 IH4 58 IH4 H162 2H16 H 0 0 N N N -5.913 59.683 9.093 -1.290 2.041 -1.627 H162 IH4 59 IH4 H35 H35 H 0 1 N N N -7.556 58.534 10.790 -0.408 1.495 -4.008 H35 IH4 60 IH4 H36 H36 H 0 1 N N N -9.743 58.214 9.647 -1.246 1.796 -6.301 H36 IH4 61 IH4 H43 H43 H 0 1 N N N -10.040 62.468 9.003 -3.734 -1.641 -5.865 H43 IH4 62 IH4 H44 H44 H 0 1 N N N -7.852 62.787 10.155 -2.905 -1.964 -3.572 H44 IH4 63 IH4 H381 1H38 H 0 0 N N N -12.059 61.009 8.776 -3.032 1.345 -7.876 H381 IH4 64 IH4 H382 2H38 H 0 0 N N N -11.988 59.339 9.058 -4.068 -0.090 -7.695 H382 IH4 65 IH4 H391 1H39 H 0 0 N N N -10.568 59.002 6.890 -2.168 -1.543 -8.349 H391 IH4 66 IH4 H392 2H39 H 0 0 N N N -10.550 60.677 6.618 -1.132 -0.107 -8.530 H392 IH4 67 IH4 H401 1H40 H 0 0 N N N -13.173 60.691 6.533 -2.655 0.771 -10.278 H401 IH4 68 IH4 H402 2H40 H 0 0 N N N -13.193 59.021 6.810 -3.691 -0.664 -10.097 H402 IH4 69 IH4 H411 1H41 H 0 0 N N N -11.713 58.633 4.680 -1.791 -2.117 -10.751 H411 IH4 70 IH4 H412 2H41 H 0 0 N N N -11.651 60.308 4.409 -0.755 -0.681 -10.932 H412 IH4 71 IH4 H421 1H42 H 0 0 N N N -13.506 59.289 3.006 -1.657 -1.410 -13.124 H421 IH4 72 IH4 H422 2H42 H 0 0 N N N -14.272 60.383 4.272 -3.315 -1.238 -12.499 H422 IH4 73 IH4 H423 3H42 H 0 0 N N N -14.335 58.708 4.543 -2.279 0.197 -12.680 H423 IH4 74 IH4 H4 H4 H 0 1 N N N -4.142 61.789 12.331 1.327 -1.031 -2.527 H4 IH4 75 IH4 H5C1 1H5C H 0 0 N N N -3.218 58.893 11.649 1.816 1.139 -3.565 H5C1 IH4 76 IH4 H5C2 2H5C H 0 0 N N N -4.367 59.234 12.820 2.050 1.881 -1.963 H5C2 IH4 77 IH4 H6C1 1H6C H 0 0 N N N -2.046 59.227 13.928 3.704 -0.414 -3.109 H6C1 IH4 78 IH4 H6C2 2H6C H 0 0 N N N -2.750 60.746 14.153 4.222 1.285 -3.025 H6C2 IH4 79 IH4 H141 1H14 H 0 0 N N N -1.960 62.757 12.387 3.426 -1.684 -1.286 H141 IH4 80 IH4 H142 2H14 H 0 0 N N N -0.756 62.360 11.269 3.707 -1.074 0.360 H142 IH4 81 IH4 H151 1H15 H 0 0 N N N -2.964 62.275 10.035 1.732 0.424 0.127 H151 IH4 82 IH4 H152 2H15 H 0 0 N N N -2.349 60.725 10.019 1.286 -1.287 -0.084 H152 IH4 83 IH4 H8C1 1H8C H 0 0 N N N -0.781 62.229 14.117 5.538 -1.046 -1.835 H8C1 IH4 84 IH4 H8C2 2H8C H 0 0 N N N 0.490 61.982 13.038 6.064 0.651 -1.754 H8C2 IH4 85 IH4 H10 H10 H 0 1 N N N -0.715 60.968 16.276 7.980 -0.948 -0.208 H10 IH4 86 IH4 H11 H11 H 0 1 N N N 0.547 58.984 17.462 8.218 -1.143 2.363 H11 IH4 87 IH4 H12 H12 H 0 1 N N N 2.030 57.848 15.602 5.871 -0.460 3.319 H12 IH4 88 # 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 IH4 O27 C26 DOUB N N 1 IH4 C26 O28 SING N N 2 IH4 C26 C25 SING N N 3 IH4 O28 C29 SING N N 4 IH4 C29 H291 SING N N 5 IH4 C29 H292 SING N N 6 IH4 C29 H293 SING N N 7 IH4 C25 C24 SING N N 8 IH4 C25 H251 SING N N 9 IH4 C25 H252 SING N N 10 IH4 C24 C30 DOUB Y N 11 IH4 C24 C23 SING Y N 12 IH4 C30 C31 SING Y N 13 IH4 C30 H30 SING N N 14 IH4 C31 C21 DOUB Y N 15 IH4 C31 H31 SING N N 16 IH4 C23 C22 DOUB Y N 17 IH4 C23 H23 SING N N 18 IH4 C22 C21 SING Y N 19 IH4 C22 H22 SING N N 20 IH4 C21 C20 SING Y N 21 IH4 C20 C32 DOUB Y N 22 IH4 C20 C19 SING Y N 23 IH4 C32 C33 SING Y N 24 IH4 C32 H32 SING N N 25 IH4 C33 C17 DOUB Y N 26 IH4 C33 H33 SING N N 27 IH4 C19 C18 DOUB Y N 28 IH4 C19 H19 SING N N 29 IH4 C18 C17 SING Y N 30 IH4 C18 H18 SING N N 31 IH4 C17 C16 SING N N 32 IH4 C16 N3 SING N N 33 IH4 C16 H161 SING N N 34 IH4 C16 H162 SING N N 35 IH4 N3 C2 SING N N 36 IH4 N3 C4 SING N N 37 IH4 C2 C34 SING N N 38 IH4 C2 O1 DOUB N N 39 IH4 C34 C35 DOUB Y N 40 IH4 C34 C44 SING Y N 41 IH4 C35 C36 SING Y N 42 IH4 C35 H35 SING N N 43 IH4 C36 C37 DOUB Y N 44 IH4 C36 H36 SING N N 45 IH4 C37 C43 SING Y N 46 IH4 C37 C38 SING N N 47 IH4 C43 C44 DOUB Y N 48 IH4 C43 H43 SING N N 49 IH4 C44 H44 SING N N 50 IH4 C38 C39 SING N N 51 IH4 C38 H381 SING N N 52 IH4 C38 H382 SING N N 53 IH4 C39 C40 SING N N 54 IH4 C39 H391 SING N N 55 IH4 C39 H392 SING N N 56 IH4 C40 C41 SING N N 57 IH4 C40 H401 SING N N 58 IH4 C40 H402 SING N N 59 IH4 C41 C42 SING N N 60 IH4 C41 H411 SING N N 61 IH4 C41 H412 SING N N 62 IH4 C42 H421 SING N N 63 IH4 C42 H422 SING N N 64 IH4 C42 H423 SING N N 65 IH4 C4 C5 SING N N 66 IH4 C4 C15 SING N N 67 IH4 C4 H4 SING N N 68 IH4 C5 C6 SING N N 69 IH4 C5 H5C1 SING N N 70 IH4 C5 H5C2 SING N N 71 IH4 C6 N7 SING N N 72 IH4 C6 H6C1 SING N N 73 IH4 C6 H6C2 SING N N 74 IH4 N7 C14 SING N N 75 IH4 N7 C8 SING N N 76 IH4 C14 C15 SING N N 77 IH4 C14 H141 SING N N 78 IH4 C14 H142 SING N N 79 IH4 C15 H151 SING N N 80 IH4 C15 H152 SING N N 81 IH4 C8 C9 SING N N 82 IH4 C8 H8C1 SING N N 83 IH4 C8 H8C2 SING N N 84 IH4 C9 N10 SING Y N 85 IH4 C9 N13 DOUB Y N 86 IH4 N10 C11 SING Y N 87 IH4 N10 H10 SING N N 88 IH4 C11 C12 DOUB Y N 89 IH4 C11 H11 SING N N 90 IH4 C12 N13 SING Y N 91 IH4 C12 H12 SING N N 92 # 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 IH4 SMILES ACDLabs 10.04 "O=C(OC)Cc1ccc(cc1)c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCCC)C5CCN(Cc4nccn4)CC5" IH4 SMILES_CANONICAL CACTVS 3.341 "CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(CC(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5" IH4 SMILES CACTVS 3.341 "CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(CC(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5" IH4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)CC(=O)OC)C4CCN(CC4)Cc5[nH]ccn5" IH4 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)CC(=O)OC)C4CCN(CC4)Cc5[nH]ccn5" IH4 InChI InChI 1.03 "InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)" IH4 InChIKey InChI 1.03 JJVQUUYZGJWBPW-UHFFFAOYSA-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 IH4 "SYSTEMATIC NAME" ACDLabs 10.04 ;methyl [4'-({[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl][(4-pentylphenyl)carbonyl]amino}methyl)biphenyl-4-yl]acetate ; IH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylphenyl)carbonyl-amino]methyl]phenyl]phenyl]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IH4 "Create component" 2005-02-08 EBI IH4 "Modify aromatic_flag" 2011-06-04 RCSB IH4 "Modify descriptor" 2011-06-04 RCSB #