data_876 # _chem_comp.id 876 _chem_comp.name "N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 N3 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RU83876 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 643.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 876 _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 1O4B _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 876 C1 C1 C 0 1 Y N N 18.347 25.151 18.260 -0.765 -1.283 -1.894 C1 876 1 876 C2 C2 C 0 1 Y N N 17.919 25.760 17.121 -1.101 -1.226 -3.234 C2 876 2 876 C3 C3 C 0 1 Y N N 17.162 26.870 17.259 -0.434 -0.355 -4.077 C3 876 3 876 C4 C4 C 0 1 Y N N 16.782 27.397 18.474 0.566 0.457 -3.580 C4 876 4 876 C5 C5 C 0 1 Y N N 17.213 26.814 19.718 0.898 0.403 -2.239 C5 876 5 876 C6 C6 C 0 1 Y N N 18.069 25.641 19.511 0.236 -0.470 -1.397 C6 876 6 876 C7 C7 C 0 1 N N N 19.000 24.771 20.330 0.601 -0.532 0.062 C7 876 7 876 C8 C8 C 0 1 N N S 19.009 25.339 21.754 1.699 -1.577 0.269 C8 876 8 876 C9 C9 C 0 1 N N N 19.858 24.427 22.627 2.065 -1.640 1.730 C9 876 9 876 N10 N10 N 0 1 N N N 19.244 23.408 23.265 3.041 -0.847 2.215 N10 876 10 876 N11 N11 N 0 1 N N N 19.462 26.730 21.796 1.213 -2.888 -0.168 N11 876 11 876 C12 C12 C 0 1 N N N 18.795 27.714 22.404 0.129 -3.435 0.415 C12 876 12 876 C13 C13 C 0 1 N N N 19.550 28.977 22.211 -0.370 -4.784 -0.035 C13 876 13 876 O14 O14 O 0 1 N N N 17.727 27.614 23.020 -0.444 -2.842 1.304 O14 876 14 876 O15 O15 O 0 1 N N N 21.083 24.708 22.749 1.480 -2.403 2.469 O15 876 15 876 C16 C16 C 0 1 N N S 20.017 22.429 24.037 3.396 -0.908 3.635 C16 876 16 876 C17 C17 C 0 1 N N N 18.953 21.486 24.621 4.770 -0.267 3.849 C17 876 17 876 C18 C18 C 0 1 N N N 19.468 20.302 25.544 4.971 0.901 2.902 C18 876 18 876 C19 C19 C 0 1 N N N 20.829 20.560 26.147 4.051 2.077 3.176 C19 876 19 876 C20 C20 C 0 1 N N N 21.948 20.240 25.159 2.595 1.711 2.880 C20 876 20 876 N21 N21 N 0 1 N N N 21.931 20.790 23.766 2.013 1.089 4.081 N21 876 21 876 C22 C22 C 0 1 N N N 21.052 21.704 23.156 2.373 -0.144 4.448 C22 876 22 876 C23 C23 C 0 1 N N N 22.965 20.082 22.973 1.030 1.826 4.878 C23 876 23 876 C24 C24 C 0 1 Y N N 22.536 18.674 22.788 -0.355 1.535 4.361 C24 876 24 876 O25 O25 O 0 1 N N N 21.091 21.963 21.947 1.883 -0.648 5.436 O25 876 25 876 P26 P26 P 0 1 N N N 16.620 27.536 15.727 -0.874 -0.281 -5.835 P26 876 26 876 C27 C27 C 0 1 Y N N 21.481 18.482 21.876 -0.905 2.334 3.376 C27 876 27 876 C28 C28 C 0 1 Y N N 20.870 17.211 21.794 -2.171 2.069 2.895 C28 876 28 876 C29 C29 C 0 1 Y N N 21.339 16.137 22.596 -2.900 1.000 3.413 C29 876 29 876 C30 C30 C 0 1 Y N N 22.463 16.315 23.456 -2.343 0.201 4.409 C30 876 30 876 C31 C31 C 0 1 Y N N 23.063 17.598 23.558 -1.074 0.472 4.879 C31 876 31 876 C32 C32 C 0 1 Y N N 20.650 14.829 22.447 -4.264 0.713 2.904 C32 876 32 876 C59 C59 C 0 1 Y N N 21.416 13.637 22.418 -4.672 -0.603 2.703 C59 876 33 876 C60 C60 C 0 1 Y N N 20.803 12.405 22.065 -5.945 -0.865 2.236 C60 876 34 876 C61 C61 C 0 1 Y N N 19.432 12.372 21.754 -6.809 0.177 1.955 C61 876 35 876 C62 C62 C 0 1 Y N N 18.634 13.527 21.869 -6.407 1.487 2.147 C62 876 36 876 C63 C63 C 0 1 Y N N 19.243 14.750 22.213 -5.139 1.759 2.620 C63 876 37 876 P69 P69 P 0 1 N N N 15.867 28.857 18.234 1.440 1.599 -4.686 P69 876 38 876 O70 O70 O 0 1 N N N 14.849 28.882 17.170 0.578 2.948 -4.855 O70 876 39 876 O71 O71 O 0 1 N N N 16.700 30.044 18.293 1.623 0.961 -6.009 O71 876 40 876 O72 O72 O 0 1 N N N 15.072 28.665 19.392 2.879 1.957 -4.059 O72 876 41 876 O73 O73 O 0 1 N N N 15.216 27.248 15.497 -0.779 1.117 -6.309 O73 876 42 876 O74 O74 O 0 1 N N N 17.412 27.153 14.410 0.138 -1.204 -6.681 O74 876 43 876 O75 O75 O 0 1 N N N 17.127 28.992 15.628 -2.380 -0.814 -6.035 O75 876 44 876 H1 H1 H 0 1 N N N 18.941 24.226 18.165 -1.286 -1.962 -1.236 H1 876 45 876 H2 H2 H 0 1 N N N 18.176 25.368 16.122 -1.883 -1.861 -3.622 H2 876 46 876 H5 H5 H 0 1 N N N 16.924 27.215 20.704 1.680 1.039 -1.850 H5 876 47 876 H71 1H7 H 0 1 N N N 18.734 23.688 20.292 0.962 0.443 0.388 H71 876 48 876 H72A 2H7 H 0 0 N N N 20.019 24.683 19.887 -0.277 -0.807 0.646 H72A 876 49 876 H8 H8 H 0 1 N N N 17.966 25.362 22.148 2.578 -1.302 -0.313 H8 876 50 876 H10 H10 H 0 1 N N N 18.229 23.378 23.167 3.509 -0.237 1.623 H10 876 51 876 H11 H11 H 0 1 N N N 20.328 27.044 21.358 1.673 -3.363 -0.878 H11 876 52 876 H131 1H13 H 0 0 N N N 18.993 29.798 22.718 -1.248 -5.059 0.548 H131 876 53 876 H132 2H13 H 0 0 N N N 20.608 28.900 22.552 -0.634 -4.739 -1.091 H132 876 54 876 H133 3H13 H 0 0 N N N 19.753 29.195 21.136 0.411 -5.528 0.112 H133 876 55 876 H16 H16 H 0 1 N N N 20.630 22.896 24.842 3.423 -1.947 3.962 H16 876 56 876 H171 1H17 H 0 0 N N N 18.189 22.082 25.172 5.545 -1.011 3.669 H171 876 57 876 H172 2H17 H 0 0 N N N 18.331 21.069 23.794 4.844 0.087 4.877 H172 876 58 876 H181 1H18 H 0 0 N N N 18.721 20.066 26.338 4.800 0.556 1.882 H181 876 59 876 H182 2H18 H 0 0 N N N 19.458 19.335 24.989 6.004 1.241 2.983 H182 876 60 876 H191 1H19 H 0 0 N N N 20.912 21.602 26.534 4.345 2.916 2.545 H191 876 61 876 H192 2H19 H 0 0 N N N 20.961 20.007 27.106 4.143 2.368 4.222 H192 876 62 876 H201 1H20 H 0 0 N N N 22.917 20.524 25.630 2.557 1.008 2.049 H201 876 63 876 H202 2H20 H 0 0 N N N 22.042 19.131 25.091 2.036 2.612 2.627 H202 876 64 876 H231 1H23 H 0 0 N N N 23.186 20.592 22.006 1.228 2.896 4.802 H231 876 65 876 H232 2H23 H 0 0 N N N 23.980 20.163 23.425 1.101 1.517 5.921 H232 876 66 876 H27 H27 H 0 1 N N N 21.139 19.313 21.236 -0.339 3.163 2.975 H27 876 67 876 H28 H28 H 0 1 N N N 20.024 17.056 21.102 -2.598 2.691 2.123 H28 876 68 876 H30 H30 H 0 1 N N N 22.864 15.467 24.037 -2.903 -0.628 4.814 H30 876 69 876 H31 H31 H 0 1 N N N 23.926 17.756 24.226 -0.641 -0.145 5.651 H31 876 70 876 H59 H59 H 0 1 N N N 22.489 13.668 22.670 -3.998 -1.418 2.921 H59 876 71 876 H60 H60 H 0 1 N N N 21.392 11.473 22.032 -6.264 -1.885 2.085 H60 876 72 876 H61 H61 H 0 1 N N N 18.976 11.426 21.415 -7.802 -0.031 1.585 H61 876 73 876 H62 H62 H 0 1 N N N 17.546 13.474 21.692 -7.086 2.297 1.927 H62 876 74 876 H63 H63 H 0 1 N N N 18.613 15.651 22.299 -4.826 2.782 2.771 H63 876 75 876 H70 H70 H 0 1 N N N 14.349 29.679 17.038 1.076 3.525 -5.449 H70 876 76 876 H72 H72 H 0 1 N N N 14.572 29.462 19.260 2.715 2.369 -3.200 H72 876 77 876 H74 H74 H 0 1 N N N 17.118 27.513 13.581 -0.129 -1.137 -7.608 H74 876 78 876 H75 H75 H 0 1 N N N 16.833 29.352 14.799 -2.385 -1.744 -5.768 H75 876 79 # # 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 876 C1 C2 SING Y N 1 876 C1 C6 DOUB Y N 2 876 C1 H1 SING N N 3 876 C2 C3 DOUB Y N 4 876 C2 H2 SING N N 5 876 C3 C4 SING Y N 6 876 C3 P26 SING N N 7 876 C4 C5 DOUB Y N 8 876 C4 P69 SING N N 9 876 C5 C6 SING Y N 10 876 C5 H5 SING N N 11 876 C6 C7 SING N N 12 876 C7 C8 SING N N 13 876 C7 H71 SING N N 14 876 C7 H72A SING N N 15 876 C8 C9 SING N N 16 876 C8 N11 SING N N 17 876 C8 H8 SING N N 18 876 C9 N10 SING N N 19 876 C9 O15 DOUB N N 20 876 N10 C16 SING N N 21 876 N10 H10 SING N N 22 876 N11 C12 SING N N 23 876 N11 H11 SING N N 24 876 C12 C13 SING N N 25 876 C12 O14 DOUB N N 26 876 C13 H131 SING N N 27 876 C13 H132 SING N N 28 876 C13 H133 SING N N 29 876 C16 C17 SING N N 30 876 C16 C22 SING N N 31 876 C16 H16 SING N N 32 876 C17 C18 SING N N 33 876 C17 H171 SING N N 34 876 C17 H172 SING N N 35 876 C18 C19 SING N N 36 876 C18 H181 SING N N 37 876 C18 H182 SING N N 38 876 C19 C20 SING N N 39 876 C19 H191 SING N N 40 876 C19 H192 SING N N 41 876 C20 N21 SING N N 42 876 C20 H201 SING N N 43 876 C20 H202 SING N N 44 876 N21 C22 SING N N 45 876 N21 C23 SING N N 46 876 C22 O25 DOUB N N 47 876 C23 C24 SING N N 48 876 C23 H231 SING N N 49 876 C23 H232 SING N N 50 876 C24 C27 SING Y N 51 876 C24 C31 DOUB Y N 52 876 P26 O73 DOUB N N 53 876 P26 O74 SING N N 54 876 P26 O75 SING N N 55 876 C27 C28 DOUB Y N 56 876 C27 H27 SING N N 57 876 C28 C29 SING Y N 58 876 C28 H28 SING N N 59 876 C29 C30 DOUB Y N 60 876 C29 C32 SING Y N 61 876 C30 C31 SING Y N 62 876 C30 H30 SING N N 63 876 C31 H31 SING N N 64 876 C32 C59 SING Y N 65 876 C32 C63 DOUB Y N 66 876 C59 C60 DOUB Y N 67 876 C59 H59 SING N N 68 876 C60 C61 SING Y N 69 876 C60 H60 SING N N 70 876 C61 C62 DOUB Y N 71 876 C61 H61 SING N N 72 876 C62 C63 SING Y N 73 876 C62 H62 SING N N 74 876 C63 H63 SING N N 75 876 P69 O70 SING N N 76 876 P69 O71 DOUB N N 77 876 P69 O72 SING N N 78 876 O70 H70 SING N N 79 876 O72 H72 SING N N 80 876 O74 H74 SING N N 81 876 O75 H75 SING N N 82 # # 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 876 SMILES ACDLabs 10.04 "O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4" 876 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O" 876 SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O" 876 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4" 876 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4" 876 InChI InChI 1.03 "InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1" 876 InChIKey InChI 1.03 WCMLXBUNHNAMNH-UIOOFZCWSA-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 876 "SYSTEMATIC NAME" ACDLabs 10.04 "Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3,4-diphosphono-L-phenylalaninamide" 876 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-phosphono-phenyl]phosphonic 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 876 "Create component" 2003-06-20 RCSB 876 "Modify aromatic_flag" 2011-06-04 RCSB 876 "Modify descriptor" 2011-06-04 RCSB 876 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 876 _pdbx_chem_comp_synonyms.name RU83876 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##