data_89S # _chem_comp.id 89S _chem_comp.name "Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H46 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-12 _chem_comp.pdbx_modified_date 2017-05-26 _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 522.722 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 89S _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 5UGD _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 89S CAA C1 C 0 1 N N N 14.266 -12.707 140.088 -12.772 3.564 0.382 CAA 89S 1 89S CAM C2 C 0 1 N N N 13.570 -11.846 139.031 -11.836 2.384 0.115 CAM 89S 2 89S CAO C3 C 0 1 N N N 13.581 -10.376 139.465 -10.388 2.819 0.346 CAO 89S 3 89S CAP C4 C 0 1 N N N 14.496 -9.570 138.535 -9.452 1.638 0.078 CAP 89S 4 89S CAQ C5 C 0 1 N N N 14.163 -8.078 138.666 -8.003 2.074 0.309 CAQ 89S 5 89S CAR C6 C 0 1 N N N 15.458 -7.263 138.640 -7.067 0.893 0.042 CAR 89S 6 89S CAS C7 C 0 1 N N N 15.585 -6.525 137.304 -5.619 1.328 0.272 CAS 89S 7 89S CAT C8 C 0 1 N N N 17.070 -6.259 136.987 -4.683 0.148 0.005 CAT 89S 8 89S NBB N1 N 0 1 N N N 17.190 -5.970 135.539 -3.296 0.565 0.226 NBB 89S 9 89S C C9 C 0 1 N N N 18.209 -6.388 134.765 -2.291 -0.316 0.049 C 89S 10 89S O O1 O 0 1 N N N 19.180 -7.067 135.137 -2.536 -1.454 -0.293 O 89S 11 89S CA C10 C 0 1 N N S 18.048 -6.046 133.289 -0.864 0.112 0.276 CA 89S 12 89S N N2 N 0 1 N N N 19.261 -5.402 132.732 -0.028 -1.071 0.493 N 89S 13 89S CBF C11 C 0 1 N N N 19.553 -4.122 133.053 0.064 -2.015 -0.464 CBF 89S 14 89S OAD O2 O 0 1 N N N 18.884 -3.433 133.842 -0.545 -1.886 -1.504 OAD 89S 15 89S CBK C12 C 0 1 N N N 20.807 -3.580 132.375 0.925 -3.232 -0.240 CBK 89S 16 89S CAW C13 C 0 1 N N N 22.028 -3.933 133.274 0.855 -4.139 -1.470 CAW 89S 17 89S CAU C14 C 0 1 N N N 23.324 -3.435 132.618 1.728 -5.375 -1.244 CAU 89S 18 89S CBJ C15 C 0 1 N N N 23.266 -1.916 132.385 1.224 -6.138 -0.018 CBJ 89S 19 89S CAN C16 C 0 1 N N N 24.557 -1.487 131.705 2.098 -7.373 0.209 CAN 89S 20 89S NAB N3 N 0 1 N N N 24.672 -0.023 131.592 1.543 -8.170 1.312 NAB 89S 21 89S CAV C17 C 0 1 N N N 22.057 -1.577 131.487 1.294 -5.231 1.213 CAV 89S 22 89S CAX C18 C 0 1 N N N 20.756 -2.028 132.173 0.420 -3.996 0.986 CAX 89S 23 89S CB C19 C 0 1 N N N 17.666 -7.265 132.463 -0.360 0.876 -0.950 CB 89S 24 89S CG C20 C 0 1 Y N N 16.450 -7.858 132.912 1.022 1.410 -0.676 CG 89S 25 89S CD2 C21 C 0 1 Y N N 15.211 -7.244 132.707 1.179 2.663 -0.112 CD2 89S 26 89S CE2 C22 C 0 1 Y N N 14.024 -7.872 133.118 2.444 3.154 0.141 CE2 89S 27 89S CD1 C23 C 0 1 Y N N 16.493 -9.123 133.526 2.132 0.644 -0.983 CD1 89S 28 89S CE1 C24 C 0 1 Y N N 15.312 -9.752 133.941 3.400 1.131 -0.732 CE1 89S 29 89S CZ C25 C 0 1 Y N N 14.073 -9.125 133.751 3.559 2.390 -0.171 CZ 89S 30 89S OH O3 O 0 1 N N N 12.893 -9.769 134.052 4.806 2.872 0.077 OH 89S 31 89S CAY C26 C 0 1 N N N 12.485 -9.918 135.421 5.907 2.030 -0.270 CAY 89S 32 89S CBG C27 C 0 1 Y N N 11.107 -10.195 135.520 7.199 2.726 0.075 CBG 89S 33 89S CAG C28 C 0 1 Y N N 10.653 -11.028 136.549 7.779 2.567 1.324 CAG 89S 34 89S CAE C29 C 0 1 Y N N 9.283 -11.266 136.701 8.964 3.221 1.604 CAE 89S 35 89S NBA N4 N 0 1 Y N N 8.358 -10.655 135.828 9.542 3.987 0.700 NBA 89S 36 89S CAF C30 C 0 1 Y N N 8.813 -9.817 134.790 9.019 4.160 -0.498 CAF 89S 37 89S CAH C31 C 0 1 Y N N 10.186 -9.599 134.654 7.839 3.535 -0.852 CAH 89S 38 89S H1 H1 H 0 1 N N N 14.254 -13.760 139.770 -13.804 3.254 0.218 H1 89S 39 89S H2 H2 H 0 1 N N N 15.307 -12.372 140.207 -12.652 3.897 1.414 H2 89S 40 89S H3 H3 H 0 1 N N N 13.737 -12.608 141.048 -12.527 4.383 -0.294 H3 89S 41 89S H4 H4 H 0 1 N N N 12.530 -12.184 138.913 -12.082 1.565 0.792 H4 89S 42 89S H5 H5 H 0 1 N N N 14.099 -11.947 138.072 -11.956 2.051 -0.916 H5 89S 43 89S H6 H6 H 0 1 N N N 13.953 -10.302 140.498 -10.142 3.638 -0.331 H6 89S 44 89S H7 H7 H 0 1 N N N 12.559 -9.972 139.413 -10.268 3.151 1.377 H7 89S 45 89S H8 H8 H 0 1 N N N 14.339 -9.892 137.495 -9.697 0.820 0.755 H8 89S 46 89S H9 H9 H 0 1 N N N 15.546 -9.738 138.816 -9.572 1.306 -0.953 H9 89S 47 89S H10 H10 H 0 1 N N N 13.519 -7.771 137.828 -7.758 2.892 -0.367 H10 89S 48 89S H11 H11 H 0 1 N N N 13.637 -7.901 139.616 -7.884 2.406 1.340 H11 89S 49 89S H12 H12 H 0 1 N N N 16.317 -7.939 138.766 -7.313 0.074 0.718 H12 89S 50 89S H13 H13 H 0 1 N N N 15.444 -6.531 139.461 -7.187 0.561 -0.989 H13 89S 51 89S H14 H14 H 0 1 N N N 15.048 -5.567 137.365 -5.373 2.147 -0.404 H14 89S 52 89S H15 H15 H 0 1 N N N 15.147 -7.141 136.505 -5.499 1.661 1.304 H15 89S 53 89S H16 H16 H 0 1 N N N 17.669 -7.146 137.241 -4.928 -0.671 0.681 H16 89S 54 89S H17 H17 H 0 1 N N N 17.426 -5.397 137.570 -4.803 -0.184 -1.026 H17 89S 55 89S H18 H18 H 0 1 N N N 16.467 -5.429 135.109 -3.101 1.474 0.499 H18 89S 56 89S H19 H19 H 0 1 N N N 17.220 -5.326 133.210 -0.814 0.759 1.152 H19 89S 57 89S H20 H20 H 0 1 N N N 19.863 -5.914 132.119 0.460 -1.174 1.325 H20 89S 58 89S H21 H21 H 0 1 N N N 20.931 -4.063 131.395 1.957 -2.922 -0.076 H21 89S 59 89S H22 H22 H 0 1 N N N 21.909 -3.452 134.256 -0.177 -4.449 -1.635 H22 89S 60 89S H23 H23 H 0 1 N N N 22.081 -5.024 133.404 1.214 -3.595 -2.344 H23 89S 61 89S H24 H24 H 0 1 N N N 23.458 -3.944 131.652 1.678 -6.021 -2.120 H24 89S 62 89S H25 H25 H 0 1 N N N 24.174 -3.667 133.276 2.760 -5.065 -1.079 H25 89S 63 89S H26 H26 H 0 1 N N N 23.163 -1.399 133.350 0.192 -6.448 -0.182 H26 89S 64 89S H27 H27 H 0 1 N N N 24.586 -1.923 130.695 2.118 -7.975 -0.699 H27 89S 65 89S H28 H28 H 0 1 N N N 25.408 -1.864 132.292 3.111 -7.061 0.461 H28 89S 66 89S H29 H29 H 0 1 N N N 25.533 0.210 131.140 2.102 -8.992 1.481 H29 89S 67 89S H30 H30 H 0 1 N N N 23.907 0.331 131.054 1.453 -7.615 2.149 H30 89S 68 89S H32 H32 H 0 1 N N N 22.161 -2.097 130.523 0.935 -5.775 2.086 H32 89S 69 89S H33 H33 H 0 1 N N N 22.022 -0.491 131.316 2.326 -4.921 1.377 H33 89S 70 89S H34 H34 H 0 1 N N N 20.661 -1.531 133.149 0.470 -3.349 1.862 H34 89S 71 89S H35 H35 H 0 1 N N N 19.894 -1.765 131.542 -0.612 -4.306 0.822 H35 89S 72 89S H36 H36 H 0 1 N N N 18.472 -8.010 132.536 -0.326 0.204 -1.808 H36 89S 73 89S H37 H37 H 0 1 N N N 17.545 -6.958 131.414 -1.034 1.705 -1.164 H37 89S 74 89S H38 H38 H 0 1 N N N 15.166 -6.277 132.228 0.310 3.257 0.131 H38 89S 75 89S H39 H39 H 0 1 N N N 13.072 -7.391 132.947 2.566 4.133 0.582 H39 89S 76 89S H40 H40 H 0 1 N N N 17.443 -9.613 133.679 2.007 -0.336 -1.419 H40 89S 77 89S H41 H41 H 0 1 N N N 15.356 -10.724 134.409 4.266 0.533 -0.973 H41 89S 78 89S H42 H42 H 0 1 N N N 13.050 -10.746 135.875 5.839 1.095 0.285 H42 89S 79 89S H43 H43 H 0 1 N N N 12.702 -8.986 135.963 5.882 1.821 -1.340 H43 89S 80 89S H44 H44 H 0 1 N N N 11.360 -11.487 137.225 7.310 1.942 2.069 H44 89S 81 89S H45 H45 H 0 1 N N N 8.933 -11.918 137.487 9.422 3.102 2.575 H45 89S 82 89S H46 H46 H 0 1 N N N 8.113 -9.352 134.112 9.521 4.796 -1.213 H46 89S 83 89S H47 H47 H 0 1 N N N 10.543 -8.956 133.863 7.416 3.680 -1.835 H47 89S 84 # 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 89S CAV CAX SING N N 1 89S CAV CBJ SING N N 2 89S NAB CAN SING N N 3 89S CAN CBJ SING N N 4 89S CAX CBK SING N N 5 89S CBK CBF SING N N 6 89S CBK CAW SING N N 7 89S CBJ CAU SING N N 8 89S CB CG SING N N 9 89S CB CA SING N N 10 89S CAU CAW SING N N 11 89S CD2 CG DOUB Y N 12 89S CD2 CE2 SING Y N 13 89S N CBF SING N N 14 89S N CA SING N N 15 89S CG CD1 SING Y N 16 89S CBF OAD DOUB N N 17 89S CE2 CZ DOUB Y N 18 89S CA C SING N N 19 89S CD1 CE1 DOUB Y N 20 89S CZ CE1 SING Y N 21 89S CZ OH SING N N 22 89S OH CAY SING N N 23 89S CAH CAF DOUB Y N 24 89S CAH CBG SING Y N 25 89S C O DOUB N N 26 89S C NBB SING N N 27 89S CAF NBA SING Y N 28 89S CAY CBG SING N N 29 89S CBG CAG DOUB Y N 30 89S NBB CAT SING N N 31 89S NBA CAE DOUB Y N 32 89S CAG CAE SING Y N 33 89S CAT CAS SING N N 34 89S CAS CAR SING N N 35 89S CAP CAQ SING N N 36 89S CAP CAO SING N N 37 89S CAR CAQ SING N N 38 89S CAM CAO SING N N 39 89S CAM CAA SING N N 40 89S CAA H1 SING N N 41 89S CAA H2 SING N N 42 89S CAA H3 SING N N 43 89S CAM H4 SING N N 44 89S CAM H5 SING N N 45 89S CAO H6 SING N N 46 89S CAO H7 SING N N 47 89S CAP H8 SING N N 48 89S CAP H9 SING N N 49 89S CAQ H10 SING N N 50 89S CAQ H11 SING N N 51 89S CAR H12 SING N N 52 89S CAR H13 SING N N 53 89S CAS H14 SING N N 54 89S CAS H15 SING N N 55 89S CAT H16 SING N N 56 89S CAT H17 SING N N 57 89S NBB H18 SING N N 58 89S CA H19 SING N N 59 89S N H20 SING N N 60 89S CBK H21 SING N N 61 89S CAW H22 SING N N 62 89S CAW H23 SING N N 63 89S CAU H24 SING N N 64 89S CAU H25 SING N N 65 89S CBJ H26 SING N N 66 89S CAN H27 SING N N 67 89S CAN H28 SING N N 68 89S NAB H29 SING N N 69 89S NAB H30 SING N N 70 89S CAV H32 SING N N 71 89S CAV H33 SING N N 72 89S CAX H34 SING N N 73 89S CAX H35 SING N N 74 89S CB H36 SING N N 75 89S CB H37 SING N N 76 89S CD2 H38 SING N N 77 89S CE2 H39 SING N N 78 89S CD1 H40 SING N N 79 89S CE1 H41 SING N N 80 89S CAY H42 SING N N 81 89S CAY H43 SING N N 82 89S CAG H44 SING N N 83 89S CAE H45 SING N N 84 89S CAF H46 SING N N 85 89S CAH H47 SING N N 86 # 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 89S SMILES ACDLabs 12.01 "CCCCCCCCNC(=O)C(NC(=O)C1CCC(CN)CC1)Cc2ccc(cc2)OCc3ccncc3" 89S InChI InChI 1.03 "InChI=1S/C31H46N4O3/c1-2-3-4-5-6-7-18-34-31(37)29(35-30(36)27-12-8-25(22-32)9-13-27)21-24-10-14-28(15-11-24)38-23-26-16-19-33-20-17-26/h10-11,14-17,19-20,25,27,29H,2-9,12-13,18,21-23,32H2,1H3,(H,34,37)(H,35,36)/t25-,27-,29-/m0/s1" 89S InChIKey InChI 1.03 ZBCXDUNUUKRQSV-RWPDHJIBSA-N 89S SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@@H]3CC[C@@H](CN)CC3" 89S SMILES CACTVS 3.385 "CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[CH]3CC[CH](CN)CC3" 89S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCNC(=O)[C@H](Cc1ccc(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3)CN" 89S SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCNC(=O)C(Cc1ccc(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3)CN" # 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 89S "SYSTEMATIC NAME" ACDLabs 12.01 "Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide" 89S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(aminomethyl)-~{N}-[(2~{S})-1-(octylamino)-1-oxidanylidene-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 89S "Create component" 2017-01-12 RCSB 89S "Initial release" 2017-05-31 RCSB #