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                    2008-10-14 
_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                        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 N 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 InChI            InChI                1.02b 
;InChI=1/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/f/h31-32,37-38,40-41H
;
876 InChIKey         InChI                1.02b WCMLXBUNHNAMNH-MVLYMXFXDN 
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 
# 
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" 
# 
