data_853
# 
_chem_comp.id                                    853 
_chem_comp.name                                  "5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H35 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RU85053 
_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                        585.647 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     853 
_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        1O48 
_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 
853 C1   C1   C 0 1 Y N N 19.018 25.265 19.565 -0.747 0.475  -1.856 C1   853 1  
853 C2   C2   C 0 1 Y N N 17.652 24.909 19.389 0.091  1.369  -2.498 C2   853 2  
853 C3   C3   C 0 1 Y N N 16.823 25.681 18.546 0.198  1.361  -3.877 C3   853 3  
853 C4   C4   C 0 1 Y N N 17.412 26.752 17.784 -0.531 0.458  -4.623 C4   853 4  
853 C5   C5   C 0 1 Y N N 18.834 27.058 17.851 -1.379 -0.447 -3.982 C5   853 5  
853 C6   C6   C 0 1 Y N N 19.622 26.327 18.808 -1.479 -0.435 -2.589 C6   853 6  
853 C10  C10  C 0 1 N N N 19.847 24.488 20.619 -0.857 0.492  -0.353 C10  853 7  
853 C11  C11  C 0 1 N N S 19.600 25.083 22.015 -1.976 1.448  0.064  C11  853 8  
853 C14  C14  C 0 1 N N N 20.303 24.251 23.076 -2.086 1.465  1.567  C14  853 9  
853 N15  N15  N 0 1 N N N 19.608 23.224 23.530 -2.902 0.595  2.193  N15  853 10 
853 O16  O16  O 0 1 N N N 21.434 24.543 23.461 -1.439 2.262  2.213  O16  853 11 
853 N17  N17  N 0 1 N N N 20.037 26.498 22.020 -1.672 2.797  -0.418 N17  853 12 
853 C18  C18  C 0 1 N N N 19.390 27.385 22.811 -0.545 3.419  -0.016 C18  853 13 
853 O19  O19  O 0 1 N N N 18.410 27.078 23.499 0.216  2.861  0.744  O19  853 14 
853 C20  C20  C 0 1 N N N 19.987 28.826 22.787 -0.232 4.807  -0.513 C20  853 15 
853 C24  C24  C 0 1 N N S 20.291 22.244 24.359 -3.009 0.611  3.654  C24  853 16 
853 C25  C25  C 0 1 N N N 21.362 21.421 23.530 -1.808 -0.084 4.260  C25  853 17 
853 N26  N26  N 0 1 N N N 22.165 20.558 24.257 -1.432 -1.284 3.806  N26  853 18 
853 O27  O27  O 0 1 N N N 21.463 21.568 22.302 -1.190 0.441  5.161  O27  853 19 
853 C28  C28  C 0 1 N N N 22.018 20.279 25.693 -2.169 -1.932 2.709  C28  853 20 
853 C29  C29  C 0 1 N N N 20.720 19.596 26.056 -3.522 -2.408 3.241  C29  853 21 
853 C32  C32  C 0 1 N N N 23.179 19.683 23.582 -0.276 -1.956 4.403  C32  853 22 
853 C33  C33  C 0 1 Y N N 22.556 18.303 23.322 0.974  -1.557 3.663  C33  853 23 
853 C36  C36  C 0 1 N N N 19.564 20.578 26.204 -4.555 -1.300 3.159  C36  853 24 
853 C39  C39  C 0 1 N N N 19.195 21.340 24.919 -4.276 -0.131 4.086  C39  853 25 
853 C46  C46  C 0 1 Y N N 21.405 18.267 22.435 1.399  -2.302 2.577  C46  853 26 
853 C47  C47  C 0 1 Y N N 20.722 17.059 22.268 2.541  -1.938 1.893  C47  853 27 
853 C48  C48  C 0 1 Y N N 21.276 15.876 22.891 3.272  -0.825 2.303  C48  853 28 
853 C49  C49  C 0 1 Y N N 22.461 15.886 23.732 2.841  -0.082 3.401  C49  853 29 
853 C50  C50  C 0 1 Y N N 23.061 17.132 23.989 1.695  -0.451 4.075  C50  853 30 
853 C55  C55  C 0 1 Y N N 20.567 14.584 22.579 4.503  -0.432 1.574  C55  853 31 
853 C56  C56  C 0 1 Y N N 19.138 14.562 22.383 4.777  0.913  1.339  C56  853 32 
853 C57  C57  C 0 1 Y N N 18.518 13.335 22.124 5.927  1.273  0.666  C57  853 33 
853 C58  C58  C 0 1 Y N N 19.267 12.124 22.106 6.801  0.300  0.215  C58  853 34 
853 C59  C59  C 0 1 Y N N 20.655 12.145 22.283 6.531  -1.037 0.441  C59  853 35 
853 C60  C60  C 0 1 Y N N 21.334 13.378 22.464 5.387  -1.408 1.118  C60  853 36 
853 C68  C68  C 0 1 N N N 19.524 27.982 16.864 -2.164 -1.416 -4.774 C68  853 37 
853 O69  O69  O 0 1 N N N 20.009 29.155 17.275 -3.053 -2.222 -4.163 O69  853 38 
853 O70  O70  O 0 1 N N N 19.616 27.668 15.709 -2.008 -1.486 -5.977 O70  853 39 
853 C71  C71  C 0 1 N N N 16.475 27.487 16.822 -0.413 0.449  -6.125 C71  853 40 
853 C72  C72  C 0 1 N N N 15.331 28.245 17.490 0.506  -0.664 -6.550 C72  853 41 
853 O75  O75  O 0 1 N N N 14.558 28.806 16.562 0.762  -0.864 -7.853 O75  853 42 
853 O76  O76  O 0 1 N N N 15.140 28.353 18.662 1.015  -1.379 -5.719 O76  853 43 
853 H2   H2   H 0 1 N N N 17.233 24.030 19.908 0.665  2.078  -1.919 H2   853 44 
853 H3   H3   H 0 1 N N N 15.745 25.453 18.484 0.854  2.062  -4.371 H3   853 45 
853 H6   H6   H 0 1 N N N 20.684 26.579 18.960 -2.132 -1.133 -2.088 H6   853 46 
853 H101 1H10 H 0 0 N N N 19.644 23.392 20.587 0.086  0.827  0.075  H101 853 47 
853 H102 2H10 H 0 0 N N N 20.931 24.458 20.361 -1.083 -0.511 0.005  H102 853 48 
853 H11  H11  H 0 1 N N N 18.512 25.057 22.260 -2.920 1.113  -0.364 H11  853 49 
853 H15  H15  H 0 1 N N N 18.624 23.190 23.262 -3.419 -0.042 1.677  H15  853 50 
853 H17  H17  H 0 1 N N N 20.805 26.872 21.463 -2.281 3.243  -1.026 H17  853 51 
853 H201 1H20 H 0 0 N N N 19.453 29.556 23.438 0.711  5.142  -0.083 H201 853 52 
853 H202 2H20 H 0 0 N N N 21.073 28.801 23.038 -0.153 4.794  -1.600 H202 853 53 
853 H203 3H20 H 0 0 N N N 20.042 29.206 21.740 -1.029 5.488  -0.214 H203 853 54 
853 H24  H24  H 0 1 N N N 20.867 22.736 25.177 -3.051 1.642  4.007  H24  853 55 
853 H281 1H28 H 0 0 N N N 22.888 19.691 26.068 -1.600 -2.786 2.340  H281 853 56 
853 H282 2H28 H 0 0 N N N 22.149 21.212 26.288 -2.324 -1.218 1.900  H282 853 57 
853 H291 1H29 H 0 0 N N N 20.471 18.791 25.324 -3.409 -2.717 4.280  H291 853 58 
853 H292 2H29 H 0 0 N N N 20.837 18.973 26.973 -3.861 -3.259 2.650  H292 853 59 
853 H321 1H32 H 0 0 N N N 23.588 20.145 22.653 -0.409 -3.036 4.336  H321 853 60 
853 H322 2H32 H 0 0 N N N 24.132 19.616 24.156 -0.187 -1.665 5.450  H322 853 61 
853 H361 1H36 H 0 0 N N N 18.667 20.059 26.616 -5.532 -1.715 3.408  H361 853 62 
853 H362 2H36 H 0 0 N N N 19.770 21.295 27.032 -4.589 -0.930 2.134  H362 853 63 
853 H391 1H39 H 0 0 N N N 18.259 21.925 25.076 -4.145 -0.502 5.102  H391 853 64 
853 H392 2H39 H 0 0 N N N 18.850 20.625 24.135 -5.121 0.556  4.062  H392 853 65 
853 H46  H46  H 0 1 N N N 21.049 19.156 21.888 0.832  -3.165 2.260  H46  853 66 
853 H47  H47  H 0 1 N N N 19.792 17.040 21.674 2.870  -2.518 1.043  H47  853 67 
853 H49  H49  H 0 1 N N N 22.895 14.969 24.165 3.404  0.781  3.723  H49  853 68 
853 H50  H50  H 0 1 N N N 23.906 17.189 24.695 1.361  0.123  4.925  H50  853 69 
853 H56  H56  H 0 1 N N N 18.523 15.476 22.430 4.095  1.673  1.690  H56  853 70 
853 H57  H57  H 0 1 N N N 17.431 13.322 21.932 6.143  2.316  0.487  H57  853 71 
853 H58  H58  H 0 1 N N N 18.764 11.154 21.952 7.697  0.586  -0.314 H58  853 72 
853 H59  H59  H 0 1 N N N 21.211 11.192 22.279 7.217  -1.792 0.087  H59  853 73 
853 H60  H60  H 0 1 N N N 22.435 13.398 22.514 5.178  -2.452 1.295  H60  853 74 
853 H69  H69  H 0 1 N N N 20.440 29.733 16.657 -3.567 -2.857 -4.681 H69  853 75 
853 H711 1H71 H 0 0 N N N 17.058 28.172 16.164 -1.398 0.295  -6.566 H711 853 76 
853 H712 2H71 H 0 0 N N N 16.074 26.779 16.058 -0.009 1.404  -6.463 H712 853 77 
853 H75  H75  H 0 1 N N N 13.845 29.277 16.977 1.353  -1.579 -8.126 H75  853 78 
# 
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 
853 C1  C2   DOUB Y N 1  
853 C1  C6   SING Y N 2  
853 C1  C10  SING N N 3  
853 C2  C3   SING Y N 4  
853 C2  H2   SING N N 5  
853 C3  C4   DOUB Y N 6  
853 C3  H3   SING N N 7  
853 C4  C5   SING Y N 8  
853 C4  C71  SING N N 9  
853 C5  C6   DOUB Y N 10 
853 C5  C68  SING N N 11 
853 C6  H6   SING N N 12 
853 C10 C11  SING N N 13 
853 C10 H101 SING N N 14 
853 C10 H102 SING N N 15 
853 C11 C14  SING N N 16 
853 C11 N17  SING N N 17 
853 C11 H11  SING N N 18 
853 C14 N15  SING N N 19 
853 C14 O16  DOUB N N 20 
853 N15 C24  SING N N 21 
853 N15 H15  SING N N 22 
853 N17 C18  SING N N 23 
853 N17 H17  SING N N 24 
853 C18 O19  DOUB N N 25 
853 C18 C20  SING N N 26 
853 C20 H201 SING N N 27 
853 C20 H202 SING N N 28 
853 C20 H203 SING N N 29 
853 C24 C25  SING N N 30 
853 C24 C39  SING N N 31 
853 C24 H24  SING N N 32 
853 C25 N26  SING N N 33 
853 C25 O27  DOUB N N 34 
853 N26 C28  SING N N 35 
853 N26 C32  SING N N 36 
853 C28 C29  SING N N 37 
853 C28 H281 SING N N 38 
853 C28 H282 SING N N 39 
853 C29 C36  SING N N 40 
853 C29 H291 SING N N 41 
853 C29 H292 SING N N 42 
853 C32 C33  SING N N 43 
853 C32 H321 SING N N 44 
853 C32 H322 SING N N 45 
853 C33 C46  SING Y N 46 
853 C33 C50  DOUB Y N 47 
853 C36 C39  SING N N 48 
853 C36 H361 SING N N 49 
853 C36 H362 SING N N 50 
853 C39 H391 SING N N 51 
853 C39 H392 SING N N 52 
853 C46 C47  DOUB Y N 53 
853 C46 H46  SING N N 54 
853 C47 C48  SING Y N 55 
853 C47 H47  SING N N 56 
853 C48 C49  DOUB Y N 57 
853 C48 C55  SING N N 58 
853 C49 C50  SING Y N 59 
853 C49 H49  SING N N 60 
853 C50 H50  SING N N 61 
853 C55 C56  SING Y N 62 
853 C55 C60  DOUB Y N 63 
853 C56 C57  DOUB Y N 64 
853 C56 H56  SING N N 65 
853 C57 C58  SING Y N 66 
853 C57 H57  SING N N 67 
853 C58 C59  DOUB Y N 68 
853 C58 H58  SING N N 69 
853 C59 C60  SING Y N 70 
853 C59 H59  SING N N 71 
853 C60 H60  SING N N 72 
853 C68 O69  SING N N 73 
853 C68 O70  DOUB N N 74 
853 O69 H69  SING N N 75 
853 C71 C72  SING N N 76 
853 C71 H711 SING N N 77 
853 C71 H712 SING N N 78 
853 C72 O75  SING N N 79 
853 C72 O76  DOUB N N 80 
853 O75 H75  SING N N 81 
# 
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 
853 SMILES           ACDLabs              10.04 O=C(O)c1cc(ccc1CC(=O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4 
853 InChI            InChI                1.02b 
;InChI=1/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1/f/h34-35,38,42H
;
853 InChIKey         InChI                1.02b CEKLBQMULVLLTD-XEWQLLCGDV 
853 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H](Cc1ccc(CC(O)=O)c(c1)C(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O 
853 SMILES           CACTVS               3.341 CC(=O)N[CH](Cc1ccc(CC(O)=O)c(c1)C(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O 
853 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)O)CC(=O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 
853 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(Cc1ccc(c(c1)C(=O)O)CC(=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 
853 "SYSTEMATIC NAME" ACDLabs              10.04 "5-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-(carboxymethyl)benzoic acid" 
853 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-(carboxymethyl)benzoic acid"  
# 
